4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile

C25H22BrClN2O3 — CID 4525048

IUPAC4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
SMILESC=C1NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C(c2cc(OC)c(OC)cc2Br)C1C#N
InChIInChI=1S/C25H22BrClN2O3/c1-13-18(12-28)24(17-10-22(31-2)23(32-3)11-19(17)26)25-20(29-13)8-15(9-21(25)30)14-4-6-16(27)7-5-14/h4-7,10-11,15,18,24,29H,1,8-9H2,2-3H3
InChIKeyBRILCQWVMFMAJZ-UHFFFAOYSA-N
MW513.82 g/mol
LogP5.86
Rot. Bonds4

About 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile

4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile (PubChem CID 4525048) has the molecular formula C25H22BrClN2O3 and a molecular weight of 513.82 g/mol. Its IUPAC name is 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
PubChem CID4525048
Molecular FormulaC25H22BrClN2O3
Molecular Weight513.82 g/mol
Exact Mass512.05
IUPAC Name4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
SMILESC=C1NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C(c2cc(OC)c(OC)cc2Br)C1C#N
InChIInChI=1S/C25H22BrClN2O3/c1-13-18(12-28)24(17-10-22(31-2)23(32-3)11-19(17)26)25-20(29-13)8-15(9-21(25)30)14-4-6-16(27)7-5-14/h4-7,10-11,15,18,24,29H,1,8-9H2,2-3H3
InChIKeyBRILCQWVMFMAJZ-UHFFFAOYSA-N
XLogP5.86
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.82
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 4616375
ethyl 7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4062344
4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 5004946
ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4068123
7-(4-chlorophenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910960
(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1368239
(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264572
(4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960131
(6R,9R)-6-(5-bromo-2-methoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084420
4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060584
(4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123599
methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863642

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile (CID 4525048) is 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile is C=C1NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C(c2cc(OC)c(OC)cc2Br)C1C#N.
What is the InChIKey of 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The InChIKey is BRILCQWVMFMAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O3/c1-13-18(12-28)24(17-10-22(31-2)23(32-3)11-19(17)26)25-20(29-13)8-15(9-21(25)30)14-4-6-16(27)7-5-14/h4-7,10-11,15,18,24,29H,1,8-9H2,2-3H3.
What are the key properties of 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile has a molecular weight of 513.82 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4525048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).