1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one

C25H21NO4 — CID 2137046

IUPAC1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
SMILESCOc1ccc(C(=O)c2cn(Cc3ccccc3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H21NO4/c1-29-22-13-12-18(14-23(22)30-2)24(27)20-16-26(15-17-8-4-3-5-9-17)21-11-7-6-10-19(21)25(20)28/h3-14,16H,15H2,1-2H3
InChIKeyLQAMHZXLAZCLRS-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.30
Rot. Bonds6

About 1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one

1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one (PubChem CID 2137046) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
PubChem CID2137046
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
SMILESCOc1ccc(C(=O)c2cn(Cc3ccccc3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H21NO4/c1-29-22-13-12-18(14-23(22)30-2)24(27)20-16-26(15-17-8-4-3-5-9-17)21-11-7-6-10-19(21)25(20)28/h3-14,16H,15H2,1-2H3
InChIKeyLQAMHZXLAZCLRS-UHFFFAOYSA-N
XLogP4.30
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3,4-dimethoxybenzoyl)-6-[(3-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
CID 2137053
6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2136839
1-[(3-chlorophenyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(3-chlorophenyl)methyl]-3-(6-methoxypyridine-3-carbonyl)quinolin-4-one
CID 159979486
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097
3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one
CID 16731247
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]indole
CID 53474780
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2137061
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 2136854
1-butyl-3-(4-methoxybenzoyl)quinolin-4-one
CID 23634666

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one?
The IUPAC name of 1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one (CID 2137046) is 1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one.
What is the SMILES notation for 1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one?
The canonical SMILES for 1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one is COc1ccc(C(=O)c2cn(Cc3ccccc3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one?
The InChIKey is LQAMHZXLAZCLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-29-22-13-12-18(14-23(22)30-2)24(27)20-16-26(15-17-8-4-3-5-9-17)21-11-7-6-10-19(21)25(20)28/h3-14,16H,15H2,1-2H3.
What are the key properties of 1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one?
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one has a molecular weight of 399.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one is sourced from PubChem (CID 2137046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).