1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol

C47H38Cl2N4O2 — CID 160753406

IUPAC1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol
SMILESCC(=O)c1cc(-c2ccccc2Cl)c2c(C)c(-c3ccncc3)c(C)cc2n1.Cc1cc2nc(CO)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1
InChIInChI=1S/C24H19ClN2O.C23H19ClN2O/c1-14-12-22-24(15(2)23(14)17-8-10-26-11-9-17)19(13-21(27-22)16(3)28)18-6-4-5-7-20(18)25;1-14-11-21-23(15(2)22(14)16-7-9-25-10-8-16)19(12-17(13-27)26-21)18-5-3-4-6-20(18)24/h4-13H,1-3H3;3-12,27H,13H2,1-2H3
InChIKeyRXCRIRUKRDZNPB-UHFFFAOYSA-N
MW761.75 g/mol
LogP12.16
Rot. Bonds6

About 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol

1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol (PubChem CID 160753406) has the molecular formula C47H38Cl2N4O2 and a molecular weight of 761.75 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol
PubChem CID160753406
Molecular FormulaC47H38Cl2N4O2
Molecular Weight761.75 g/mol
Exact Mass760.24
IUPAC Name1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol
SMILESCC(=O)c1cc(-c2ccccc2Cl)c2c(C)c(-c3ccncc3)c(C)cc2n1.Cc1cc2nc(CO)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1
InChIInChI=1S/C24H19ClN2O.C23H19ClN2O/c1-14-12-22-24(15(2)23(14)17-8-10-26-11-9-17)19(13-21(27-22)16(3)28)18-6-4-5-7-20(18)25;1-14-11-21-23(15(2)22(14)16-7-9-25-10-8-16)19(12-17(13-27)26-21)18-5-3-4-6-20(18)24/h4-13H,1-3H3;3-12,27H,13H2,1-2H3
InChIKeyRXCRIRUKRDZNPB-UHFFFAOYSA-N
XLogP12.16
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.75
LogP ≤ 512.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol with MolForge

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Related Compounds

Ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-(4-pyridinyl)-2-quinolinecarboxylate
CID 126593682
4-(2-Chlorophenyl)-5,7-dimethyl-6-(4-pyridinyl)-2-quinolinemethanol
CID 126593944
4-(2-Chlorophenyl)-5,7-dimethyl-6-(4-pyridinyl)-2-quinolinecarboxylic acid
CID 126593681
(6,7-Dimethylisoquinolin-1-yl)-(3,5-dimethylphenyl)methanol;(6,7-dimethylisoquinolin-1-yl)-(3,5-dimethylphenyl)methanone;(6,7-dimethylisoquinolin-1-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone;6,7-dimethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]isoquinoline;1-[(3,5-dimethylphenyl)methyl]-6,7-dimethyl-3,4-dihydroisoquinoline;1-[(3,5-dimethylphenyl)methyl]-6,7-dimethylisoquinoline
CID 157293111
(6,7-Dimethylisoquinolin-1-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanol;(6,7-dimethylisoquinolin-1-yl)-naphthalen-1-ylmethanol;(6,7-dimethylisoquinolin-1-yl)-naphthalen-2-ylmethanol;(6,7-dimethylisoquinolin-1-yl)-naphthalen-1-ylmethanone;(6,7-dimethylisoquinolin-1-yl)-naphthalen-2-ylmethanone;6,7-dimethyl-1-(naphthalen-2-ylmethyl)isoquinoline
CID 158356032
1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
CID 159392950
2-[(1S,2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-1-naphthalen-2-ylethanone
CID 154707050
3,4-Bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid
CID 90922000
1-[4-(2-Chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-4-hydroxybutan-1-one
CID 148075336
1-(2-Chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone
CID 157331137
2-[(3-Chloroquinolin-6-yl)methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;methane;methyl 2-(acetyloxymethyl)-6-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 157615494
1-(2-Chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,6-difluorophenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2-fluoro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;1-naphthalen-1-yl-2-quinolin-8-ylethanone
CID 157680425

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol?
The IUPAC name of 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol (CID 160753406) is 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol?
The canonical SMILES for 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol is CC(=O)c1cc(-c2ccccc2Cl)c2c(C)c(-c3ccncc3)c(C)cc2n1.Cc1cc2nc(CO)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol?
The InChIKey is RXCRIRUKRDZNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O.C23H19ClN2O/c1-14-12-22-24(15(2)23(14)17-8-10-26-11-9-17)19(13-21(27-22)16(3)28)18-6-4-5-7-20(18)25;1-14-11-21-23(15(2)22(14)16-7-9-25-10-8-16)19(12-17(13-27)26-21)18-5-3-4-6-20(18)24/h4-13H,1-3H3;3-12,27H,13H2,1-2H3.
What are the key properties of 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol?
1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol has a molecular weight of 761.75 g/mol, XLogP of 12.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]methanol is sourced from PubChem (CID 160753406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).