4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile

C23H14Cl2N4 — CID 5330482

IUPAC4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(/C=C/c3ccncc3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H14Cl2N4/c24-18-4-6-21(20(25)12-18)29-23-17(13-26)14-28-22-11-16(3-5-19(22)23)2-1-15-7-9-27-10-8-15/h1-12,14H,(H,28,29)/b2-1+
InChIKeyCHSYFROROHNFRZ-OWOJBTEDSA-N
MW417.30 g/mol
LogP6.72
Rot. Bonds4

About 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile

4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile (PubChem CID 5330482) has the molecular formula C23H14Cl2N4 and a molecular weight of 417.30 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile
PubChem CID5330482
Molecular FormulaC23H14Cl2N4
Molecular Weight417.30 g/mol
Exact Mass416.06
IUPAC Name4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(/C=C/c3ccncc3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H14Cl2N4/c24-18-4-6-21(20(25)12-18)29-23-17(13-26)14-28-22-11-16(3-5-19(22)23)2-1-15-7-9-27-10-8-15/h1-12,14H,(H,28,29)/b2-1+
InChIKeyCHSYFROROHNFRZ-OWOJBTEDSA-N
XLogP6.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.30
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile (CID 5330482) is 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(/C=C/c3ccncc3)ccc2c1Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
The InChIKey is CHSYFROROHNFRZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H14Cl2N4/c24-18-4-6-21(20(25)12-18)29-23-17(13-26)14-28-22-11-16(3-5-19(22)23)2-1-15-7-9-27-10-8-15/h1-12,14H,(H,28,29)/b2-1+.
What are the key properties of 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile?
4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile has a molecular weight of 417.30 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 5330482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).