2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid

C21H18Cl2N2O4 — CID 139916660

IUPAC2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid
SMILESCOC(=O)C1=C(Nc2ccc(Cl)cc2)CC(C(=O)O)=C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H18Cl2N2O4/c1-29-21(28)17-11-18(24-14-6-2-12(22)3-7-14)16(20(26)27)10-19(17)25-15-8-4-13(23)5-9-15/h2-9,24-25H,10-11H2,1H3,(H,26,27)
InChIKeyODXVZTZSJAPKOB-UHFFFAOYSA-N
MW433.29 g/mol
LogP5.08
Rot. Bonds6

About 2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid

2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 139916660) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is 2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid
PubChem CID139916660
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Name2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid
SMILESCOC(=O)C1=C(Nc2ccc(Cl)cc2)CC(C(=O)O)=C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H18Cl2N2O4/c1-29-21(28)17-11-18(24-14-6-2-12(22)3-7-14)16(20(26)27)10-19(17)25-15-8-4-13(23)5-9-15/h2-9,24-25H,10-11H2,1H3,(H,26,27)
InChIKeyODXVZTZSJAPKOB-UHFFFAOYSA-N
XLogP5.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.29
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate
CID 21058615
methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate
CID 71195006
dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 21058660
methyl 2-anilinocyclooctene-1-carboxylate
CID 50935801
diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 45071499
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
N-[4-(4-chloroanilino)phenyl]acetamide
CID 71397904
methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
CID 84514488
2-[(4-chlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 18979882
methyl 5-amino-6-(4-chloroanilino)pyridine-2-carboxylate
CID 114405170
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 20917329

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid (CID 139916660) is 2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid is COC(=O)C1=C(Nc2ccc(Cl)cc2)CC(C(=O)O)=C(Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is ODXVZTZSJAPKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c1-29-21(28)17-11-18(24-14-6-2-12(22)3-7-14)16(20(26)27)10-19(17)25-15-8-4-13(23)5-9-15/h2-9,24-25H,10-11H2,1H3,(H,26,27).
What are the key properties of 2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid?
2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 433.29 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 139916660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).