4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C19H15Cl2N3O3 — CID 5328917

IUPAC4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2N3O3/c1-25-16-7-15(12(20)5-13(16)21)24-19-10(8-22)9-23-14-6-18(27-3)17(26-2)4-11(14)19/h4-7,9H,1-3H3,(H,23,24)
InChIKeyVPAAYYSCJUHANG-UHFFFAOYSA-N
MW404.25 g/mol
LogP5.18
Rot. Bonds5

About 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328917) has the molecular formula C19H15Cl2N3O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328917
Molecular FormulaC19H15Cl2N3O3
Molecular Weight404.25 g/mol
Exact Mass403.05
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2N3O3/c1-25-16-7-15(12(20)5-13(16)21)24-19-10(8-22)9-23-14-6-18(27-3)17(26-2)4-11(14)19/h4-7,9H,1-3H3,(H,23,24)
InChIKeyVPAAYYSCJUHANG-UHFFFAOYSA-N
XLogP5.18
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.25
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328917) is 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is VPAAYYSCJUHANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3/c1-25-16-7-15(12(20)5-13(16)21)24-19-10(8-22)9-23-14-6-18(27-3)17(26-2)4-11(14)19/h4-7,9H,1-3H3,(H,23,24).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 404.25 g/mol, XLogP of 5.18, 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)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).