4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile

C25H19ClN4O2 — CID 5330490

IUPAC4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile
SMILESCOc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)c(OC)cc23)c1
InChIInChI=1S/C25H19ClN4O2/c1-31-19-5-6-21(26)23(12-19)30-25-18(14-27)15-29-22-11-17(24(32-2)13-20(22)25)4-3-16-7-9-28-10-8-16/h3-13,15H,1-2H3,(H,29,30)/b4-3+
InChIKeyLSUDEGUSHGUBCE-ONEGZZNKSA-N
MW442.91 g/mol
LogP6.09
Rot. Bonds6

About 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile

4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile (PubChem CID 5330490) has the molecular formula C25H19ClN4O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile
PubChem CID5330490
Molecular FormulaC25H19ClN4O2
Molecular Weight442.91 g/mol
Exact Mass442.12
IUPAC Name4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile
SMILESCOc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)c(OC)cc23)c1
InChIInChI=1S/C25H19ClN4O2/c1-31-19-5-6-21(26)23(12-19)30-25-18(14-27)15-29-22-11-17(24(32-2)13-20(22)25)4-3-16-7-9-28-10-8-16/h3-13,15H,1-2H3,(H,29,30)/b4-3+
InChIKeyLSUDEGUSHGUBCE-ONEGZZNKSA-N
XLogP6.09
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile (CID 5330490) is 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile is COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)c(OC)cc23)c1.
What is the InChIKey of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
The InChIKey is LSUDEGUSHGUBCE-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H19ClN4O2/c1-31-19-5-6-21(26)23(12-19)30-25-18(14-27)15-29-22-11-17(24(32-2)13-20(22)25)4-3-16-7-9-28-10-8-16/h3-13,15H,1-2H3,(H,29,30)/b4-3+.
What are the key properties of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile has a molecular weight of 442.91 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 5330490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).