5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile

C23H21Cl2N3O4 — CID 140520711

IUPAC5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile
SMILESCOCCOc1ccc(-c2cncc(C#N)c2)c(Nc2cc(OC)c(Cl)cc2Cl)c1OC
InChIInChI=1S/C23H21Cl2N3O4/c1-29-6-7-32-20-5-4-16(15-8-14(11-26)12-27-13-15)22(23(20)31-3)28-19-10-21(30-2)18(25)9-17(19)24/h4-5,8-10,12-13,28H,6-7H2,1-3H3
InChIKeyQJAFGNCJUUTNMZ-UHFFFAOYSA-N
MW474.34 g/mol
LogP5.71
Rot. Bonds9

About 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile

5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile (PubChem CID 140520711) has the molecular formula C23H21Cl2N3O4 and a molecular weight of 474.34 g/mol. Its IUPAC name is 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile
PubChem CID140520711
Molecular FormulaC23H21Cl2N3O4
Molecular Weight474.34 g/mol
Exact Mass473.09
IUPAC Name5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile
SMILESCOCCOc1ccc(-c2cncc(C#N)c2)c(Nc2cc(OC)c(Cl)cc2Cl)c1OC
InChIInChI=1S/C23H21Cl2N3O4/c1-29-6-7-32-20-5-4-16(15-8-14(11-26)12-27-13-15)22(23(20)31-3)28-19-10-21(30-2)18(25)9-17(19)24/h4-5,8-10,12-13,28H,6-7H2,1-3H3
InChIKeyQJAFGNCJUUTNMZ-UHFFFAOYSA-N
XLogP5.71
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile (CID 140520711) is 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile is COCCOc1ccc(-c2cncc(C#N)c2)c(Nc2cc(OC)c(Cl)cc2Cl)c1OC.
What is the InChIKey of 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile?
The InChIKey is QJAFGNCJUUTNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4/c1-29-6-7-32-20-5-4-16(15-8-14(11-26)12-27-13-15)22(23(20)31-3)28-19-10-21(30-2)18(25)9-17(19)24/h4-5,8-10,12-13,28H,6-7H2,1-3H3.
What are the key properties of 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile?
5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile has a molecular weight of 474.34 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dichloro-5-methoxyanilino)-3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 140520711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).