3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one

C18H16O4 — CID 14521594

IUPAC3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one
SMILESCOc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1OC
InChIInChI=1S/C18H16O4/c1-11-4-6-15-13(8-11)9-14(18(19)22-15)12-5-7-16(20-2)17(10-12)21-3/h4-10H,1-3H3
InChIKeyYTRDYTYOUZRVHZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.79
Rot. Bonds3

About 3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one

3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one (PubChem CID 14521594) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one
PubChem CID14521594
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one
SMILESCOc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1OC
InChIInChI=1S/C18H16O4/c1-11-4-6-15-13(8-11)9-14(18(19)22-15)12-5-7-16(20-2)17(10-12)21-3/h4-10H,1-3H3
InChIKeyYTRDYTYOUZRVHZ-UHFFFAOYSA-N
XLogP3.79
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-6-methylchromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one (CID 14521594) is 3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one is COc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one?
The InChIKey is YTRDYTYOUZRVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-11-4-6-15-13(8-11)9-14(18(19)22-15)12-5-7-16(20-2)17(10-12)21-3/h4-10H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one?
3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one has a molecular weight of 296.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-methylchromen-2-one is sourced from PubChem (CID 14521594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).