2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid

C26H28N2O4 — CID 70597696

IUPAC2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid
SMILESC=CCC1C(C(=O)O)=C(Nc2ccccc2)CC(C(=O)O)C1(CC=C)Nc1ccccc1
InChIInChI=1S/C26H28N2O4/c1-3-11-20-23(25(31)32)22(27-18-12-7-5-8-13-18)17-21(24(29)30)26(20,16-4-2)28-19-14-9-6-10-15-19/h3-10,12-15,20-21,27-28H,1-2,11,16-17H2,(H,29,30)(H,31,32)
InChIKeyYGNHRQOUYKFJOK-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.16
Rot. Bonds10

About 2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid

2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid (PubChem CID 70597696) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid
PubChem CID70597696
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid
SMILESC=CCC1C(C(=O)O)=C(Nc2ccccc2)CC(C(=O)O)C1(CC=C)Nc1ccccc1
InChIInChI=1S/C26H28N2O4/c1-3-11-20-23(25(31)32)22(27-18-12-7-5-8-13-18)17-21(24(29)30)26(20,16-4-2)28-19-14-9-6-10-15-19/h3-10,12-15,20-21,27-28H,1-2,11,16-17H2,(H,29,30)(H,31,32)
InChIKeyYGNHRQOUYKFJOK-UHFFFAOYSA-N
XLogP5.16
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylcarbamoyl)bicyclo[2.2.1]hepta-2,5-diene-3-carboxylic acid
CID 365376
2-[[4-[(3-Carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hepta-2,5-diene-3-carboxylic acid
CID 365377
5-(4-Amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid
CID 139653186
(4R)-4-anilino-4-phenylhex-5-ynoic acid
CID 134938819
2,5-Dianilino-3,6-dihydroterephthalic acid
CID 11221833
2,5-Bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid
CID 11983954
(Z)-2-(4-anilinophenyl)-3-phenylbut-2-enedioic acid
CID 17972276
Dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate
CID 19907658
2-{4'-[(Phenyl)amino]phenyl}aminocyclohexenecarboxylate
CID 20284385
2-(4-Anilinoanilino)cyclohexene-1-carboxylic acid
CID 20284386
2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084830
2-methyl-2-phenyl-1H-quinoline-4-carboxylic acid
CID 23215028

Frequently Asked Questions

What is the IUPAC name of 2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid?
The IUPAC name of 2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid (CID 70597696) is 2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid.
What is the SMILES notation for 2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid?
The canonical SMILES for 2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid is C=CCC1C(C(=O)O)=C(Nc2ccccc2)CC(C(=O)O)C1(CC=C)Nc1ccccc1.
What is the InChIKey of 2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid?
The InChIKey is YGNHRQOUYKFJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-11-20-23(25(31)32)22(27-18-12-7-5-8-13-18)17-21(24(29)30)26(20,16-4-2)28-19-14-9-6-10-15-19/h3-10,12-15,20-21,27-28H,1-2,11,16-17H2,(H,29,30)(H,31,32).
What are the key properties of 2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid?
2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 5.16, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dianilino-5,6-bis(prop-2-enyl)cyclohexene-1,4-dicarboxylic acid is sourced from PubChem (CID 70597696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).