1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one

C27H21F4NO4 — CID 53318050

IUPAC1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one
SMILESCOc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3ccc(C(F)(F)F)cc3F)c2cc1OC
InChIInChI=1S/C27H21F4NO4/c1-15-4-6-16(7-5-15)25(33)20-14-32(13-17-8-9-18(10-21(17)28)27(29,30)31)22-12-24(36-3)23(35-2)11-19(22)26(20)34/h4-12,14H,13H2,1-3H3
InChIKeyWANKGHJOYMHYTE-UHFFFAOYSA-N
MW499.46 g/mol
LogP5.76
Rot. Bonds6

About 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one

1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one (PubChem CID 53318050) has the molecular formula C27H21F4NO4 and a molecular weight of 499.46 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one
PubChem CID53318050
Molecular FormulaC27H21F4NO4
Molecular Weight499.46 g/mol
Exact Mass499.14
IUPAC Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one
SMILESCOc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3ccc(C(F)(F)F)cc3F)c2cc1OC
InChIInChI=1S/C27H21F4NO4/c1-15-4-6-16(7-5-15)25(33)20-14-32(13-17-8-9-18(10-21(17)28)27(29,30)31)22-12-24(36-3)23(35-2)11-19(22)26(20)34/h4-12,14H,13H2,1-3H3
InChIKeyWANKGHJOYMHYTE-UHFFFAOYSA-N
XLogP5.76
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2136839
3-(4-ethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one
CID 2136830
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2137061
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
6,8-difluoro-1-[(2-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2134982
3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid
CID 59025575
3-(4-ethylbenzoyl)-6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 2136854
6-fluoro-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2136066
6-methoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2136065
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666
2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide
CID 2136553
N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
CID 2136501

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one?
The IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one (CID 53318050) is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one.
What is the SMILES notation for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one?
The canonical SMILES for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one is COc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3ccc(C(F)(F)F)cc3F)c2cc1OC.
What is the InChIKey of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one?
The InChIKey is WANKGHJOYMHYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4NO4/c1-15-4-6-16(7-5-15)25(33)20-14-32(13-17-8-9-18(10-21(17)28)27(29,30)31)22-12-24(36-3)23(35-2)11-19(22)26(20)34/h4-12,14H,13H2,1-3H3.
What are the key properties of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one?
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one has a molecular weight of 499.46 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-3-(4-methylbenzoyl)quinolin-4-one is sourced from PubChem (CID 53318050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).