CAS 5543-57-7|4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one|4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one|4-Hydroxy-3-[(1s)-3-Oxo-1-Phenylbutyl]-2h-Chromen-2-One|(S)-(-)-Warfarin|S-(...

General Information

Structure

Molecular Formula

C₁₉H₁₆O₄

Molecular Mass

308.32794

Exact Mass

308.10485899

Charge

InChI

InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1

InChIKey

PJVWKTKQMONHTI-HNNXBMFYSA-N

Canonic Smiles

CC(=O)C[C@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1

Isomeric Smiles

CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O

Calculated Properties

JChem

Acid pKa

6.330688

H Acceptors

H Donor

LogD (pH = 5.5)

2.6849828

LogD (pH = 7.4)

1.6473457

Log P

2.7447073

Molar Refractivity

86.8601

Polarizability

33.339684

Polar Surface Area

63.6

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.41

LOG S

-3.82

Solubility (Water)

4.72e-02 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one

IUPAC Traditional name

4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one

Synonyms

4-Hydroxy-3-[(1s)-3-Oxo-1-Phenylbutyl]-2h-Chromen-2-One(S)-(-)-WarfarinS-(-)-4-Hydroxy-3-(3-oxo-1-phenybutyl)-2H-1-benzopyran-2-oneS-(-)-3-Acetonybenzyl)-4-hydroxycoumarinS-(-)- 3-(α-Acetonylbenzyl)-4-hydroxycoumarinS-(-)-Warfarin4-Hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-2-one(-)-Warfarin(S)-Warfarin

Names and Identifiers

Registration numbers

CAS Number

5543-57-7

MDL Number

MFCD00272381

EC Number

226-907-3

PubChem SID

2472465046508145160965692

PubChem CID

44763254688261