4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile

C17H11Cl2N3O — CID 5328896

IUPAC4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2c1
InChIInChI=1S/C17H11Cl2N3O/c1-23-12-3-4-13-16(7-12)21-9-10(8-20)17(13)22-15-5-2-11(18)6-14(15)19/h2-7,9H,1H3,(H,21,22)
InChIKeyKMKWLRZDVAXHFT-UHFFFAOYSA-N
MW344.20 g/mol
LogP5.17
Rot. Bonds3

About 4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile

4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile (PubChem CID 5328896) has the molecular formula C17H11Cl2N3O and a molecular weight of 344.20 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile
PubChem CID5328896
Molecular FormulaC17H11Cl2N3O
Molecular Weight344.20 g/mol
Exact Mass343.03
IUPAC Name4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2c1
InChIInChI=1S/C17H11Cl2N3O/c1-23-12-3-4-13-16(7-12)21-9-10(8-20)17(13)22-15-5-2-11(18)6-14(15)19/h2-7,9H,1H3,(H,21,22)
InChIKeyKMKWLRZDVAXHFT-UHFFFAOYSA-N
XLogP5.17
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.20
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bosutinib
CID 5328940
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-[3-(4-ethyl-1-piperazinyl)propoxy]-6-methoxy-3-quinolinecarbonitrile
CID 5328941
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(1-methylpiperidin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5330083
4-Chloro-7-methoxyquinoline
CID 10607829
Ethenyl-4-phenylamino-3-quinolinecarbonitrile 20b
CID 5330502
4-[(3-Chloro-4-fluorophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328839
4-[(3-Chlorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328841
4-(3-Chloro-4-fluorophenylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328851
4-[(4-Chloro-2-fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328852
4-[(3-Chloro-4-methylphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328861
4-[(2,4-Dichlorophenyl)amino]-6,7-dimethoxy-3-quinolinecarbonitrile
CID 5328887
N-(2,4-dichlorophenyl)-6,7-dimethoxyquinolin-4-amine
CID 5328888

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile (CID 5328896) is 4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile is COc1ccc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2c1.
What is the InChIKey of 4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile?
The InChIKey is KMKWLRZDVAXHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O/c1-23-12-3-4-13-16(7-12)21-9-10(8-20)17(13)22-15-5-2-11(18)6-14(15)19/h2-7,9H,1H3,(H,21,22).
What are the key properties of 4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile?
4-(2,4-dichloroanilino)-7-methoxyquinoline-3-carbonitrile has a molecular weight of 344.20 g/mol, XLogP of 5.17, 3 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-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).