4-hydroxy-3-(1-phenylpropyl)chromen-2-one

C18H16O3 — CID 54680692

💊View drug profile → phenprocoumon
IUPAC4-hydroxy-3-(1-phenylpropyl)chromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
InChIKeyDQDAYGNAKTZFIW-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.04
Rot. Bonds3

About 4-hydroxy-3-(1-phenylpropyl)chromen-2-one

4-hydroxy-3-(1-phenylpropyl)chromen-2-one (PubChem CID 54680692) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpropyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpropyl)chromen-2-one
PubChem CID54680692
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name4-hydroxy-3-(1-phenylpropyl)chromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
InChIKeyDQDAYGNAKTZFIW-UHFFFAOYSA-N
XLogP4.04
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Warfarin
CID 54678486
Dicoumarol
CID 54676038
4-Hydroxycoumarin
CID 54682930
Salsalate
CID 5161
Warfarin Sodium
CID 16204922
Phenyl Salicylate
CID 8361
Coumatetralyl
CID 54678504
(+-)-Coumachlor
CID 54682651
p-tert-Butylphenyl salicylate
CID 66597
Warfarin Potassium
CID 23706212
Difenacoum
CID 54676884
Glycycoumarin
CID 5317756

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylpropyl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylpropyl)chromen-2-one (CID 54680692) is 4-hydroxy-3-(1-phenylpropyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpropyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylpropyl)chromen-2-one is CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-(1-phenylpropyl)chromen-2-one?
The InChIKey is DQDAYGNAKTZFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3.
What are the key properties of 4-hydroxy-3-(1-phenylpropyl)chromen-2-one?
4-hydroxy-3-(1-phenylpropyl)chromen-2-one has a molecular weight of 280.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylpropyl)chromen-2-one is sourced from PubChem (CID 54680692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).