4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile

C24H22Cl2N4O — CID 46889034

IUPAC4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(/C=C/CCN3CCOCC3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H22Cl2N4O/c25-19-5-7-22(21(26)14-19)29-24-18(15-27)16-28-23-13-17(4-6-20(23)24)3-1-2-8-30-9-11-31-12-10-30/h1,3-7,13-14,16H,2,8-12H2,(H,28,29)/b3-1+
InChIKeyZBLVBVCAWDAQOR-HNQUOIGGSA-N
MW453.37 g/mol
LogP5.89
Rot. Bonds6

About 4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile

4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile (PubChem CID 46889034) has the molecular formula C24H22Cl2N4O and a molecular weight of 453.37 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile
PubChem CID46889034
Molecular FormulaC24H22Cl2N4O
Molecular Weight453.37 g/mol
Exact Mass452.12
IUPAC Name4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(/C=C/CCN3CCOCC3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H22Cl2N4O/c25-19-5-7-22(21(26)14-19)29-24-18(15-27)16-28-23-13-17(4-6-20(23)24)3-1-2-8-30-9-11-31-12-10-30/h1,3-7,13-14,16H,2,8-12H2,(H,28,29)/b3-1+
InChIKeyZBLVBVCAWDAQOR-HNQUOIGGSA-N
XLogP5.89
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile (CID 46889034) is 4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(/C=C/CCN3CCOCC3)ccc2c1Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile?
The InChIKey is ZBLVBVCAWDAQOR-HNQUOIGGSA-N. The full InChI is InChI=1S/C24H22Cl2N4O/c25-19-5-7-22(21(26)14-19)29-24-18(15-27)16-28-23-13-17(4-6-20(23)24)3-1-2-8-30-9-11-31-12-10-30/h1,3-7,13-14,16H,2,8-12H2,(H,28,29)/b3-1+.
What are the key properties of 4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile?
4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile has a molecular weight of 453.37 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 46889034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).