(8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile

C29H20Cl3N3 — CID 122214384

IUPAC(8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile
SMILESN#Cc1c(Nc2cccc(Cl)c2)nc2c(c1-c1ccc(Cl)cc1)CCC/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C29H20Cl3N3/c30-21-11-7-18(8-12-21)15-20-3-1-6-25-27(19-9-13-22(31)14-10-19)26(17-33)29(35-28(20)25)34-24-5-2-4-23(32)16-24/h2,4-5,7-16H,1,3,6H2,(H,34,35)/b20-15+
InChIKeyMISZRESGIPYGHZ-HMMYKYKNSA-N
MW516.86 g/mol
LogP9.20
Rot. Bonds4

About (8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile

(8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 122214384) has the molecular formula C29H20Cl3N3 and a molecular weight of 516.86 g/mol. Its IUPAC name is (8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile
PubChem CID122214384
Molecular FormulaC29H20Cl3N3
Molecular Weight516.86 g/mol
Exact Mass515.07
IUPAC Name(8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile
SMILESN#Cc1c(Nc2cccc(Cl)c2)nc2c(c1-c1ccc(Cl)cc1)CCC/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C29H20Cl3N3/c30-21-11-7-18(8-12-21)15-20-3-1-6-25-27(19-9-13-22(31)14-10-19)26(17-33)29(35-28(20)25)34-24-5-2-4-23(32)16-24/h2,4-5,7-16H,1,3,6H2,(H,34,35)/b20-15+
InChIKeyMISZRESGIPYGHZ-HMMYKYKNSA-N
XLogP9.20
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile
CID 177408850
(8Z)-2-anilino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 139232728
4-(4-methoxyphenyl)-2-(3-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56933964
4-(4-chlorophenyl)-2-(methylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56933567
(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one
CID 44582594
3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 139267158
(8E)-8-benzylidene-4-phenyl-6,7-dihydro-5H-quinazolin-2-amine
CID 13170787
(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6245839
2-(3,5-dichloroanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 784964
4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one
CID 14547101
(8E)-8-benzylidene-4-cyano-2-methoxy-6,7-dihydro-5H-quinoline-3-carboxamide
CID 91742440
(7E)-7-benzylidene-4-phenyl-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile
CID 100933707

Frequently Asked Questions

What is the IUPAC name of (8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of (8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile (CID 122214384) is (8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for (8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for (8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile is N#Cc1c(Nc2cccc(Cl)c2)nc2c(c1-c1ccc(Cl)cc1)CCC/C2=C\c1ccc(Cl)cc1.
What is the InChIKey of (8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is MISZRESGIPYGHZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C29H20Cl3N3/c30-21-11-7-18(8-12-21)15-20-3-1-6-25-27(19-9-13-22(31)14-10-19)26(17-33)29(35-28(20)25)34-24-5-2-4-23(32)16-24/h2,4-5,7-16H,1,3,6H2,(H,34,35)/b20-15+.
What are the key properties of (8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile?
(8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 516.86 g/mol, XLogP of 9.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 122214384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).