3-benzyl-6-methoxychromen-2-one

C17H14O3 — CID 44592049

IUPAC3-benzyl-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(Cc3ccccc3)cc2c1
InChIInChI=1S/C17H14O3/c1-19-15-7-8-16-13(11-15)10-14(17(18)20-16)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
InChIKeyJKXJVLQFGQBEQF-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.39
Rot. Bonds3

About 3-benzyl-6-methoxychromen-2-one

3-benzyl-6-methoxychromen-2-one (PubChem CID 44592049) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-benzyl-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-benzyl-6-methoxychromen-2-one
PubChem CID44592049
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name3-benzyl-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(Cc3ccccc3)cc2c1
InChIInChI=1S/C17H14O3/c1-19-15-7-8-16-13(11-15)10-14(17(18)20-16)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
InChIKeyJKXJVLQFGQBEQF-UHFFFAOYSA-N
XLogP3.39
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzyl-6-methoxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methoxychromen-2-one?
The IUPAC name of 3-benzyl-6-methoxychromen-2-one (CID 44592049) is 3-benzyl-6-methoxychromen-2-one.
What is the SMILES notation for 3-benzyl-6-methoxychromen-2-one?
The canonical SMILES for 3-benzyl-6-methoxychromen-2-one is COc1ccc2oc(=O)c(Cc3ccccc3)cc2c1.
What is the InChIKey of 3-benzyl-6-methoxychromen-2-one?
The InChIKey is JKXJVLQFGQBEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-19-15-7-8-16-13(11-15)10-14(17(18)20-16)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3.
What are the key properties of 3-benzyl-6-methoxychromen-2-one?
3-benzyl-6-methoxychromen-2-one has a molecular weight of 266.30 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methoxychromen-2-one is sourced from PubChem (CID 44592049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).