4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile

C21H13Cl2N3O2 — CID 68913966

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccco4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2N3O2/c1-27-20-9-18(15(22)8-16(20)23)26-21-13(10-24)11-25-17-7-12(4-5-14(17)21)19-3-2-6-28-19/h2-9,11H,1H3,(H,25,26)
InChIKeyYUYAIAGEPNEZRN-UHFFFAOYSA-N
MW410.26 g/mol
LogP6.43
Rot. Bonds4

About 4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile (PubChem CID 68913966) has the molecular formula C21H13Cl2N3O2 and a molecular weight of 410.26 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile
PubChem CID68913966
Molecular FormulaC21H13Cl2N3O2
Molecular Weight410.26 g/mol
Exact Mass409.04
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccco4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2N3O2/c1-27-20-9-18(15(22)8-16(20)23)26-21-13(10-24)11-25-17-7-12(4-5-14(17)21)19-3-2-6-28-19/h2-9,11H,1H3,(H,25,26)
InChIKeyYUYAIAGEPNEZRN-UHFFFAOYSA-N
XLogP6.43
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile (CID 68913966) is 4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccco4)ccc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile?
The InChIKey is YUYAIAGEPNEZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2/c1-27-20-9-18(15(22)8-16(20)23)26-21-13(10-24)11-25-17-7-12(4-5-14(17)21)19-3-2-6-28-19/h2-9,11H,1H3,(H,25,26).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile has a molecular weight of 410.26 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 68913966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).