2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile

C29H20ClN5O4 — CID 3506901

IUPAC2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile
SMILESCOc1ccccc1C=Nn1c(-c2ccccc2OC)cc2c(C#N)c(=O)n(-c3ccc(Cl)cc3)nc2c1=O
InChIInChI=1S/C29H20ClN5O4/c1-38-25-9-5-3-7-18(25)17-32-35-24(21-8-4-6-10-26(21)39-2)15-22-23(16-31)28(36)34(33-27(22)29(35)37)20-13-11-19(30)12-14-20/h3-15,17H,1-2H3
InChIKeyAMUKMJTZUDBKME-UHFFFAOYSA-N
MW537.96 g/mol
LogP4.64
Rot. Bonds6

About 2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile

2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile (PubChem CID 3506901) has the molecular formula C29H20ClN5O4 and a molecular weight of 537.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile
PubChem CID3506901
Molecular FormulaC29H20ClN5O4
Molecular Weight537.96 g/mol
Exact Mass537.12
IUPAC Name2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile
SMILESCOc1ccccc1C=Nn1c(-c2ccccc2OC)cc2c(C#N)c(=O)n(-c3ccc(Cl)cc3)nc2c1=O
InChIInChI=1S/C29H20ClN5O4/c1-38-25-9-5-3-7-18(25)17-32-35-24(21-8-4-6-10-26(21)39-2)15-22-23(16-31)28(36)34(33-27(22)29(35)37)20-13-11-19(30)12-14-20/h3-15,17H,1-2H3
InChIKeyAMUKMJTZUDBKME-UHFFFAOYSA-N
XLogP4.64
TPSA111.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064863
2-[(Z)-(2-methoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 6298578
3-chloro-1-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 30032770
6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile
CID 22909193
3-(2-methoxyphenyl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425231
6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 87362062
1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91070679
5-amino-3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5287070
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351951
3-chloro-5-(2-methoxyphenyl)-1,2-thiazole-4-carbonitrile
CID 10890350
5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3122070
5-cyano-1-(4-ethoxyphenyl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064981

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile (CID 3506901) is 2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile is COc1ccccc1C=Nn1c(-c2ccccc2OC)cc2c(C#N)c(=O)n(-c3ccc(Cl)cc3)nc2c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile?
The InChIKey is AMUKMJTZUDBKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN5O4/c1-38-25-9-5-3-7-18(25)17-32-35-24(21-8-4-6-10-26(21)39-2)15-22-23(16-31)28(36)34(33-27(22)29(35)37)20-13-11-19(30)12-14-20/h3-15,17H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile?
2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile has a molecular weight of 537.96 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylideneamino]-3,8-dioxopyrido[3,4-c]pyridazine-4-carbonitrile is sourced from PubChem (CID 3506901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).