2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid

C22H20Cl2N2O4 — CID 18970388

IUPAC2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid
SMILESCc1ccc(NC2=C(C(=O)O)CC(Nc3ccc(C)cc3Cl)=C(C(=O)O)C2)c(Cl)c1
InChIInChI=1S/C22H20Cl2N2O4/c1-11-3-5-17(15(23)7-11)25-19-9-14(22(29)30)20(10-13(19)21(27)28)26-18-6-4-12(2)8-16(18)24/h3-8,25-26H,9-10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyIRCHSMUKVLMUSV-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.61
Rot. Bonds6

About 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid

2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid (PubChem CID 18970388) has the molecular formula C22H20Cl2N2O4 and a molecular weight of 447.32 g/mol. Its IUPAC name is 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid
PubChem CID18970388
Molecular FormulaC22H20Cl2N2O4
Molecular Weight447.32 g/mol
Exact Mass446.08
IUPAC Name2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid
SMILESCc1ccc(NC2=C(C(=O)O)CC(Nc3ccc(C)cc3Cl)=C(C(=O)O)C2)c(Cl)c1
InChIInChI=1S/C22H20Cl2N2O4/c1-11-3-5-17(15(23)7-11)25-19-9-14(22(29)30)20(10-13(19)21(27)28)26-18-6-4-12(2)8-16(18)24/h3-8,25-26H,9-10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyIRCHSMUKVLMUSV-UHFFFAOYSA-N
XLogP5.61
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-6-(2-chloro-4-methylanilino)pyridine-3-carboxylic acid
CID 28967987
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
2-amino-6-(2-chloro-4-methylanilino)-3-fluorobenzoic acid
CID 83215891
3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 20866788
1-[4-(2-chloro-4-methylanilino)piperidin-1-yl]ethanone
CID 43772607
N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 112724119
(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid
CID 103236417
2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79610817
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
2-chloro-N,4-dimethylaniline;formaldehyde
CID 177231502

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid?
The IUPAC name of 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid (CID 18970388) is 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid?
The canonical SMILES for 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid is Cc1ccc(NC2=C(C(=O)O)CC(Nc3ccc(C)cc3Cl)=C(C(=O)O)C2)c(Cl)c1.
What is the InChIKey of 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid?
The InChIKey is IRCHSMUKVLMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4/c1-11-3-5-17(15(23)7-11)25-19-9-14(22(29)30)20(10-13(19)21(27)28)26-18-6-4-12(2)8-16(18)24/h3-8,25-26H,9-10H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid?
2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid has a molecular weight of 447.32 g/mol, XLogP of 5.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 18970388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).