4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile

C24H17ClN4O — CID 5330485

IUPAC4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile
SMILESCOc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c1
InChIInChI=1S/C24H17ClN4O/c1-30-19-5-7-21(25)23(13-19)29-24-18(14-26)15-28-22-12-17(4-6-20(22)24)3-2-16-8-10-27-11-9-16/h2-13,15H,1H3,(H,28,29)/b3-2+
InChIKeyQGQKCRMMWNMOLE-NSCUHMNNSA-N
MW412.88 g/mol
LogP6.08
Rot. Bonds5

About 4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile

4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile (PubChem CID 5330485) has the molecular formula C24H17ClN4O and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile
PubChem CID5330485
Molecular FormulaC24H17ClN4O
Molecular Weight412.88 g/mol
Exact Mass412.11
IUPAC Name4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile
SMILESCOc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c1
InChIInChI=1S/C24H17ClN4O/c1-30-19-5-7-21(25)23(13-19)29-24-18(14-26)15-28-22-12-17(4-6-20(22)24)3-2-16-8-10-27-11-9-16/h2-13,15H,1H3,(H,28,29)/b3-2+
InChIKeyQGQKCRMMWNMOLE-NSCUHMNNSA-N
XLogP6.08
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile (CID 5330485) is 4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile is COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c1.
What is the InChIKey of 4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
The InChIKey is QGQKCRMMWNMOLE-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H17ClN4O/c1-30-19-5-7-21(25)23(13-19)29-24-18(14-26)15-28-22-12-17(4-6-20(22)24)3-2-16-8-10-27-11-9-16/h2-13,15H,1H3,(H,28,29)/b3-2+.
What are the key properties of 4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile has a molecular weight of 412.88 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxyanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 5330485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).