4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid

C22H20N2O6 — CID 70576867

IUPAC4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid
SMILESC=CCNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)NCC=C)c2)ccc1C(=O)O
InChIInChI=1S/C22H20N2O6/c1-3-9-23-19(25)17-11-13(5-7-15(17)21(27)28)14-6-8-16(22(29)30)18(12-14)20(26)24-10-4-2/h3-8,11-12H,1-2,9-10H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyQLUPFDGCGLRYBP-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.58
Rot. Bonds9

About 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid

4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid (PubChem CID 70576867) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid
PubChem CID70576867
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid
SMILESC=CCNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)NCC=C)c2)ccc1C(=O)O
InChIInChI=1S/C22H20N2O6/c1-3-9-23-19(25)17-11-13(5-7-15(17)21(27)28)14-6-8-16(22(29)30)18(12-14)20(26)24-10-4-2/h3-8,11-12H,1-2,9-10H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyQLUPFDGCGLRYBP-UHFFFAOYSA-N
XLogP2.58
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic 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

N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
1-N,3-N,5-N-tris(prop-2-enyl)benzene-1,3,5-tricarboxamide
CID 54451991
2,4-dihydroxy-N-prop-2-enylbenzamide
CID 103608413
4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927
2,3-dihydroxy-N-prop-2-enylbenzamide
CID 67915131
4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide
CID 88514136
4-chloro-2-methyl-N-prop-2-enylbenzamide
CID 103775370
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567
2-oxo-6-phenyl-N-[2-(prop-2-enylcarbamoyl)phenyl]-1H-pyridine-3-carboxamide
CID 75493420
5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid
CID 174032167
2-fluoro-N-prop-2-enylbenzamide
CID 4125319
2-chloro-5-nitro-N-prop-2-enylbenzamide
CID 2390073

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid?
The IUPAC name of 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid (CID 70576867) is 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid is C=CCNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)NCC=C)c2)ccc1C(=O)O.
What is the InChIKey of 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid?
The InChIKey is QLUPFDGCGLRYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-3-9-23-19(25)17-11-13(5-7-15(17)21(27)28)14-6-8-16(22(29)30)18(12-14)20(26)24-10-4-2/h3-8,11-12H,1-2,9-10H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid?
4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid is sourced from PubChem (CID 70576867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).