4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile

C23H16Cl2N4O2 — CID 87801533

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile
SMILESCOc1cc(Nc2ccnc3cc(-c4ccc(C=O)n4C)cc(C#N)c23)c(Cl)cc1Cl
InChIInChI=1S/C23H16Cl2N4O2/c1-29-15(12-30)3-4-21(29)13-7-14(11-26)23-18(5-6-27-20(23)8-13)28-19-10-22(31-2)17(25)9-16(19)24/h3-10,12H,1-2H3,(H,27,28)
InChIKeyLXFURULBEOYYKV-UHFFFAOYSA-N
MW451.31 g/mol
LogP5.98
Rot. Bonds5

About 4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile (PubChem CID 87801533) has the molecular formula C23H16Cl2N4O2 and a molecular weight of 451.31 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile
PubChem CID87801533
Molecular FormulaC23H16Cl2N4O2
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile
SMILESCOc1cc(Nc2ccnc3cc(-c4ccc(C=O)n4C)cc(C#N)c23)c(Cl)cc1Cl
InChIInChI=1S/C23H16Cl2N4O2/c1-29-15(12-30)3-4-21(29)13-7-14(11-26)23-18(5-6-27-20(23)8-13)28-19-10-22(31-2)17(25)9-16(19)24/h3-10,12H,1-2H3,(H,27,28)
InChIKeyLXFURULBEOYYKV-UHFFFAOYSA-N
XLogP5.98
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile (CID 87801533) is 4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile is COc1cc(Nc2ccnc3cc(-c4ccc(C=O)n4C)cc(C#N)c23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile?
The InChIKey is LXFURULBEOYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O2/c1-29-15(12-30)3-4-21(29)13-7-14(11-26)23-18(5-6-27-20(23)8-13)28-19-10-22(31-2)17(25)9-16(19)24/h3-10,12H,1-2H3,(H,27,28).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile has a molecular weight of 451.31 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-(5-formyl-1-methylpyrrol-2-yl)quinoline-5-carbonitrile is sourced from PubChem (CID 87801533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).