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

C22H22N2O4 — CID 11983954

IUPAC2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid
SMILESCc1ccc(NC2=C(C(=O)O)CC(Nc3ccc(C)cc3)=C(C(=O)O)C2)cc1
InChIInChI=1S/C22H22N2O4/c1-13-3-7-15(8-4-13)23-19-11-18(22(27)28)20(12-17(19)21(25)26)24-16-9-5-14(2)6-10-16/h3-10,23-24H,11-12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyQMSFDRGHWYQXDE-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.30
Rot. Bonds6

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

2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid (PubChem CID 11983954) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid
PubChem CID11983954
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid
SMILESCc1ccc(NC2=C(C(=O)O)CC(Nc3ccc(C)cc3)=C(C(=O)O)C2)cc1
InChIInChI=1S/C22H22N2O4/c1-13-3-7-15(8-4-13)23-19-11-18(22(27)28)20(12-17(19)21(25)26)24-16-9-5-14(2)6-10-16/h3-10,23-24H,11-12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyQMSFDRGHWYQXDE-UHFFFAOYSA-N
XLogP4.30
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid?
The IUPAC name of 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid (CID 11983954) is 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid?
The canonical SMILES for 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid is Cc1ccc(NC2=C(C(=O)O)CC(Nc3ccc(C)cc3)=C(C(=O)O)C2)cc1.
What is the InChIKey of 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid?
The InChIKey is QMSFDRGHWYQXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13-3-7-15(8-4-13)23-19-11-18(22(27)28)20(12-17(19)21(25)26)24-16-9-5-14(2)6-10-16/h3-10,23-24H,11-12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid?
2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 11983954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).