4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid

C25H16N2O4 — CID 141145414

IUPAC4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid
SMILESO=C(C#Cc1ccccc1)NC#CC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C25H16N2O4/c28-23(14-11-18-7-3-1-4-8-18)26-16-15-24(29)27-22-17-20(12-13-21(22)25(30)31)19-9-5-2-6-10-19/h1-10,12-13,17H,(H,26,28)(H,27,29)(H,30,31)
InChIKeyRKVVOFHZZRUFRI-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.12
Rot. Bonds3

About 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid

4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid (PubChem CID 141145414) has the molecular formula C25H16N2O4 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid.

Molecular Properties

Compound Name4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid
PubChem CID141145414
Molecular FormulaC25H16N2O4
Molecular Weight408.41 g/mol
Exact Mass408.11
IUPAC Name4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid
SMILESO=C(C#Cc1ccccc1)NC#CC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C25H16N2O4/c28-23(14-11-18-7-3-1-4-8-18)26-16-15-24(29)27-22-17-20(12-13-21(22)25(30)31)19-9-5-2-6-10-19/h1-10,12-13,17H,(H,26,28)(H,27,29)(H,30,31)
InChIKeyRKVVOFHZZRUFRI-UHFFFAOYSA-N
XLogP3.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]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

2-[(2-carboxybenzoyl)amino]-4-phenylbenzoic acid
CID 167346908
3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid
CID 60825032
2-(2-hydroxyanilino)-4-phenylbenzoic acid
CID 68960538
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
2-[(2,4-difluorobenzoyl)amino]-4-phenylbenzoic acid
CID 67343264
4-phenyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid
CID 67343979
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-phenylbenzoic acid
CID 46853577
N-(2-aminophenyl)-3-phenylprop-2-ynamide
CID 43600037
2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid
CID 62534943
2-[(2-hydroxy-5-phenoxybenzoyl)amino]-4-phenylbenzoic acid
CID 58508485
N-(4-bromo-2-fluorophenyl)-3-phenylprop-2-ynamide
CID 43246939
2-(2-fluoroanilino)-4-phenylbenzoic acid
CID 68958907

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid?
The IUPAC name of 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid (CID 141145414) is 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid.
What is the SMILES notation for 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid?
The canonical SMILES for 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid is O=C(C#Cc1ccccc1)NC#CC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)O.
What is the InChIKey of 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid?
The InChIKey is RKVVOFHZZRUFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O4/c28-23(14-11-18-7-3-1-4-8-18)26-16-15-24(29)27-22-17-20(12-13-21(22)25(30)31)19-9-5-2-6-10-19/h1-10,12-13,17H,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid?
4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid is sourced from PubChem (CID 141145414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).