3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one

C27H24FNO4 — CID 2136830

IUPAC3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one
SMILESCCc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C27H24FNO4/c1-4-17-9-11-18(12-10-17)26(30)21-16-29(15-19-7-5-6-8-22(19)28)23-14-25(33-3)24(32-2)13-20(23)27(21)31/h5-14,16H,4,15H2,1-3H3
InChIKeyHMCJPXRRTZDUFT-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.00
Rot. Bonds7

About 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one

3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one (PubChem CID 2136830) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one.

Molecular Properties

Compound Name3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one
PubChem CID2136830
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one
SMILESCCc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C27H24FNO4/c1-4-17-9-11-18(12-10-17)26(30)21-16-29(15-19-7-5-6-8-22(19)28)23-14-25(33-3)24(32-2)13-20(23)27(21)31/h5-14,16H,4,15H2,1-3H3
InChIKeyHMCJPXRRTZDUFT-UHFFFAOYSA-N
XLogP5.00
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 2136854
6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2136839
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide
CID 2136553
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one
CID 53318050
N-(4-chlorophenyl)-2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
CID 2141192
7-(4-ethoxybenzoyl)-5-[(2-fluorophenyl)methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 2134969
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2137061
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666
6,8-difluoro-1-[(2-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2134982
8-(4-ethylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
CID 2136450
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one?
The IUPAC name of 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one (CID 2136830) is 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one.
What is the SMILES notation for 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one?
The canonical SMILES for 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one is CCc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one?
The InChIKey is HMCJPXRRTZDUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-4-17-9-11-18(12-10-17)26(30)21-16-29(15-19-7-5-6-8-22(19)28)23-14-25(33-3)24(32-2)13-20(23)27(21)31/h5-14,16H,4,15H2,1-3H3.
What are the key properties of 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one?
3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one has a molecular weight of 445.49 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one is sourced from PubChem (CID 2136830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).