3-(4-methoxyphenyl)-4-methylchromen-2-one

C17H14O3 — CID 688968

IUPAC3-(4-methoxyphenyl)-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H14O3/c1-11-14-5-3-4-6-15(14)20-17(18)16(11)12-7-9-13(19-2)10-8-12/h3-10H,1-2H3
InChIKeyNTMFLYCPLGOGIP-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.78
Rot. Bonds2

About 3-(4-methoxyphenyl)-4-methylchromen-2-one

3-(4-methoxyphenyl)-4-methylchromen-2-one (PubChem CID 688968) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-methylchromen-2-one
PubChem CID688968
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name3-(4-methoxyphenyl)-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H14O3/c1-11-14-5-3-4-6-15(14)20-17(18)16(11)12-7-9-13(19-2)10-8-12/h3-10H,1-2H3
InChIKeyNTMFLYCPLGOGIP-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 3-(4-methoxyphenyl)-4-methylchromen-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-methylchromen-2-one (CID 688968) is 3-(4-methoxyphenyl)-4-methylchromen-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-methylchromen-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-methylchromen-2-one is COc1ccc(-c2c(C)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-methylchromen-2-one?
The InChIKey is NTMFLYCPLGOGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-11-14-5-3-4-6-15(14)20-17(18)16(11)12-7-9-13(19-2)10-8-12/h3-10H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-methylchromen-2-one?
3-(4-methoxyphenyl)-4-methylchromen-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 3-(4-methoxyphenyl)-4-methylchromen-2-one is sourced from PubChem (CID 688968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).