8-acetyl-7-(4-methylbenzoyl)chromen-2-one

C19H14O4 — CID 23649892

IUPAC8-acetyl-7-(4-methylbenzoyl)chromen-2-one
SMILESCC(=O)c1c(C(=O)c2ccc(C)cc2)ccc2ccc(=O)oc12
InChIInChI=1S/C19H14O4/c1-11-3-5-13(6-4-11)18(22)15-9-7-14-8-10-16(21)23-19(14)17(15)12(2)20/h3-10H,1-2H3
InChIKeyXSRNRDWOXJWSQF-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.54
Rot. Bonds3

About 8-acetyl-7-(4-methylbenzoyl)chromen-2-one

8-acetyl-7-(4-methylbenzoyl)chromen-2-one (PubChem CID 23649892) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 8-acetyl-7-(4-methylbenzoyl)chromen-2-one.

Molecular Properties

Compound Name8-acetyl-7-(4-methylbenzoyl)chromen-2-one
PubChem CID23649892
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name8-acetyl-7-(4-methylbenzoyl)chromen-2-one
SMILESCC(=O)c1c(C(=O)c2ccc(C)cc2)ccc2ccc(=O)oc12
InChIInChI=1S/C19H14O4/c1-11-3-5-13(6-4-11)18(22)15-9-7-14-8-10-16(21)23-19(14)17(15)12(2)20/h3-10H,1-2H3
InChIKeyXSRNRDWOXJWSQF-UHFFFAOYSA-N
XLogP3.54
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.54
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 8-acetyl-7-(4-methylbenzoyl)chromen-2-one?
The IUPAC name of 8-acetyl-7-(4-methylbenzoyl)chromen-2-one (CID 23649892) is 8-acetyl-7-(4-methylbenzoyl)chromen-2-one.
What is the SMILES notation for 8-acetyl-7-(4-methylbenzoyl)chromen-2-one?
The canonical SMILES for 8-acetyl-7-(4-methylbenzoyl)chromen-2-one is CC(=O)c1c(C(=O)c2ccc(C)cc2)ccc2ccc(=O)oc12.
What is the InChIKey of 8-acetyl-7-(4-methylbenzoyl)chromen-2-one?
The InChIKey is XSRNRDWOXJWSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4/c1-11-3-5-13(6-4-11)18(22)15-9-7-14-8-10-16(21)23-19(14)17(15)12(2)20/h3-10H,1-2H3.
What are the key properties of 8-acetyl-7-(4-methylbenzoyl)chromen-2-one?
8-acetyl-7-(4-methylbenzoyl)chromen-2-one has a molecular weight of 306.32 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-7-(4-methylbenzoyl)chromen-2-one is sourced from PubChem (CID 23649892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).