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

C19H16O4 — CID 54678486

💊View drug profile → warfarin
IUPAC4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=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
InChIKeyPJVWKTKQMONHTI-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.61
Rot. Bonds4

About 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (PubChem CID 54678486) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
PubChem CID54678486
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=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
InChIKeyPJVWKTKQMONHTI-UHFFFAOYSA-N
XLogP3.61
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

Dicoumarol
CID 54676038
Phenprocoumon
CID 54680692
Warfarin Sodium
CID 16204922
Coumatetralyl
CID 54678504
(+-)-Coumachlor
CID 54682651
Warfarin Potassium
CID 23706212
Difenacoum
CID 54676884
(S)-Warfarin
CID 54688261
Ethyl Biscoumacetate
CID 54685524
Robustic Acid
CID 54677407
Cyclocumarol
CID 10606
(R)-Warfarin
CID 54684598

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (CID 54678486) is 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The InChIKey is PJVWKTKQMONHTI-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one has a molecular weight of 308.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is sourced from PubChem (CID 54678486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).