3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one

C19H16O3 — CID 166066840

IUPAC3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one
SMILESCC(=O)c1cc2c(C)cc(-c3ccc(C)cc3)cc2oc1=O
InChIInChI=1S/C19H16O3/c1-11-4-6-14(7-5-11)15-8-12(2)16-10-17(13(3)20)19(21)22-18(16)9-15/h4-10H,1-3H3
InChIKeyLHIAXGKABYJLHU-UHFFFAOYSA-N
MW292.33 g/mol
LogP4.28
Rot. Bonds2

About 3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one

3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one (PubChem CID 166066840) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one.

Molecular Properties

Compound Name3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one
PubChem CID166066840
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one
SMILESCC(=O)c1cc2c(C)cc(-c3ccc(C)cc3)cc2oc1=O
InChIInChI=1S/C19H16O3/c1-11-4-6-14(7-5-11)15-8-12(2)16-10-17(13(3)20)19(21)22-18(16)9-15/h4-10H,1-3H3
InChIKeyLHIAXGKABYJLHU-UHFFFAOYSA-N
XLogP4.28
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 54.28
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-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one?
The IUPAC name of 3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one (CID 166066840) is 3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one.
What is the SMILES notation for 3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one?
The canonical SMILES for 3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one is CC(=O)c1cc2c(C)cc(-c3ccc(C)cc3)cc2oc1=O.
What is the InChIKey of 3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one?
The InChIKey is LHIAXGKABYJLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-11-4-6-14(7-5-11)15-8-12(2)16-10-17(13(3)20)19(21)22-18(16)9-15/h4-10H,1-3H3.
What are the key properties of 3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one?
3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one has a molecular weight of 292.33 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-methyl-7-(4-methylphenyl)chromen-2-one is sourced from PubChem (CID 166066840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).