2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile

C18H14ClN3O2 — CID 5164967

IUPAC2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2cc(C#N)c(Nc3ccc(OC)c(Cl)c3)nc2c1
InChIInChI=1S/C18H14ClN3O2/c1-23-14-5-3-11-7-12(10-20)18(22-16(11)9-14)21-13-4-6-17(24-2)15(19)8-13/h3-9H,1-2H3,(H,21,22)
InChIKeyIVXNDCFTYPOCTA-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.52
Rot. Bonds4

About 2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile

2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile (PubChem CID 5164967) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile
PubChem CID5164967
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2cc(C#N)c(Nc3ccc(OC)c(Cl)c3)nc2c1
InChIInChI=1S/C18H14ClN3O2/c1-23-14-5-3-11-7-12(10-20)18(22-16(11)9-14)21-13-4-6-17(24-2)15(19)8-13/h3-9H,1-2H3,(H,21,22)
InChIKeyIVXNDCFTYPOCTA-UHFFFAOYSA-N
XLogP4.52
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile (CID 5164967) is 2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile is COc1ccc2cc(C#N)c(Nc3ccc(OC)c(Cl)c3)nc2c1.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile?
The InChIKey is IVXNDCFTYPOCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-23-14-5-3-11-7-12(10-20)18(22-16(11)9-14)21-13-4-6-17(24-2)15(19)8-13/h3-9H,1-2H3,(H,21,22).
What are the key properties of 2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile?
2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile has a molecular weight of 339.78 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5164967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).