6-methoxy-3-(3-methylphenyl)chromen-2-one

C17H14O3 — CID 56594086

IUPAC6-methoxy-3-(3-methylphenyl)chromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3cccc(C)c3)cc2c1
InChIInChI=1S/C17H14O3/c1-11-4-3-5-12(8-11)15-10-13-9-14(19-2)6-7-16(13)20-17(15)18/h3-10H,1-2H3
InChIKeyQPPLXIMUBLSEBJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.78
Rot. Bonds2

About 6-methoxy-3-(3-methylphenyl)chromen-2-one

6-methoxy-3-(3-methylphenyl)chromen-2-one (PubChem CID 56594086) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-methoxy-3-(3-methylphenyl)chromen-2-one.

Molecular Properties

Compound Name6-methoxy-3-(3-methylphenyl)chromen-2-one
PubChem CID56594086
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name6-methoxy-3-(3-methylphenyl)chromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3cccc(C)c3)cc2c1
InChIInChI=1S/C17H14O3/c1-11-4-3-5-12(8-11)15-10-13-9-14(19-2)6-7-16(13)20-17(15)18/h3-10H,1-2H3
InChIKeyQPPLXIMUBLSEBJ-UHFFFAOYSA-N
XLogP3.78
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
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 6-methoxy-3-(3-methylphenyl)chromen-2-one?
The IUPAC name of 6-methoxy-3-(3-methylphenyl)chromen-2-one (CID 56594086) is 6-methoxy-3-(3-methylphenyl)chromen-2-one.
What is the SMILES notation for 6-methoxy-3-(3-methylphenyl)chromen-2-one?
The canonical SMILES for 6-methoxy-3-(3-methylphenyl)chromen-2-one is COc1ccc2oc(=O)c(-c3cccc(C)c3)cc2c1.
What is the InChIKey of 6-methoxy-3-(3-methylphenyl)chromen-2-one?
The InChIKey is QPPLXIMUBLSEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-11-4-3-5-12(8-11)15-10-13-9-14(19-2)6-7-16(13)20-17(15)18/h3-10H,1-2H3.
What are the key properties of 6-methoxy-3-(3-methylphenyl)chromen-2-one?
6-methoxy-3-(3-methylphenyl)chromen-2-one has a molecular weight of 266.30 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(3-methylphenyl)chromen-2-one is sourced from PubChem (CID 56594086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).