3-benzyl-7-hydroxy-4-methylchromen-2-one

C17H14O3 — CID 5338538

IUPAC3-benzyl-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H14O3/c1-11-14-8-7-13(18)10-16(14)20-17(19)15(11)9-12-5-3-2-4-6-12/h2-8,10,18H,9H2,1H3
InChIKeyIDFOCEQDKOOOER-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.40
Rot. Bonds2

About 3-benzyl-7-hydroxy-4-methylchromen-2-one

3-benzyl-7-hydroxy-4-methylchromen-2-one (PubChem CID 5338538) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-benzyl-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-7-hydroxy-4-methylchromen-2-one
PubChem CID5338538
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name3-benzyl-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H14O3/c1-11-14-8-7-13(18)10-16(14)20-17(19)15(11)9-12-5-3-2-4-6-12/h2-8,10,18H,9H2,1H3
InChIKeyIDFOCEQDKOOOER-UHFFFAOYSA-N
XLogP3.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-benzyl-7-hydroxy-4-methylchromen-2-one (CID 5338538) is 3-benzyl-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-benzyl-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-benzyl-7-hydroxy-4-methylchromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12.
What is the InChIKey of 3-benzyl-7-hydroxy-4-methylchromen-2-one?
The InChIKey is IDFOCEQDKOOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-11-14-8-7-13(18)10-16(14)20-17(19)15(11)9-12-5-3-2-4-6-12/h2-8,10,18H,9H2,1H3.
What are the key properties of 3-benzyl-7-hydroxy-4-methylchromen-2-one?
3-benzyl-7-hydroxy-4-methylchromen-2-one has a molecular weight of 266.30 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5338538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).