2-benzhydryl-2-(2-formylanilino)propanedioic acid

C23H19NO5 — CID 87094067

IUPAC2-benzhydryl-2-(2-formylanilino)propanedioic acid
SMILESO=Cc1ccccc1NC(C(=O)O)(C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19NO5/c25-15-18-13-7-8-14-19(18)24-23(21(26)27,22(28)29)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,20,24H,(H,26,27)(H,28,29)
InChIKeyVCLUCFNIPOTYAK-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.65
Rot. Bonds8

About 2-benzhydryl-2-(2-formylanilino)propanedioic acid

2-benzhydryl-2-(2-formylanilino)propanedioic acid (PubChem CID 87094067) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-benzhydryl-2-(2-formylanilino)propanedioic acid.

Molecular Properties

Compound Name2-benzhydryl-2-(2-formylanilino)propanedioic acid
PubChem CID87094067
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name2-benzhydryl-2-(2-formylanilino)propanedioic acid
SMILESO=Cc1ccccc1NC(C(=O)O)(C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19NO5/c25-15-18-13-7-8-14-19(18)24-23(21(26)27,22(28)29)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,20,24H,(H,26,27)(H,28,29)
InChIKeyVCLUCFNIPOTYAK-UHFFFAOYSA-N
XLogP3.65
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-benzhydryl-2-(2-formylanilino)propanedioic 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

10-(2-Formylanilino)-10-oxodecanoic acid
CID 21037065
(2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid
CID 67920407
2-Anilino-2-benzoyl-5-methylhex-4-enoic acid
CID 69326148
2-(2-Benzoylanilino)-3-hydroxypropanoic acid
CID 70457617
3-[2-(2-Formylanilino)-3-phenylphenyl]propanoic acid
CID 87093868
2-[2-(2-Formylanilino)-3-phenylphenyl]propanoic acid
CID 87093973
2-(2-Formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid
CID 87094076
2-(2-Formylanilino)-3-phenylpropanoic acid
CID 88140720
2-(2-Benzoylanilino)-2,4-dimethylheptanoic acid
CID 123926215
2-(4-Formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid
CID 140265224
(2S)-2-(2-benzoylanilino)-2-phenylpropanoic acid
CID 140441568
2-(4-Formylanilino)-2-(3-phenylphenyl)propanoic acid
CID 141286115

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-2-(2-formylanilino)propanedioic acid?
The IUPAC name of 2-benzhydryl-2-(2-formylanilino)propanedioic acid (CID 87094067) is 2-benzhydryl-2-(2-formylanilino)propanedioic acid.
What is the SMILES notation for 2-benzhydryl-2-(2-formylanilino)propanedioic acid?
The canonical SMILES for 2-benzhydryl-2-(2-formylanilino)propanedioic acid is O=Cc1ccccc1NC(C(=O)O)(C(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-2-(2-formylanilino)propanedioic acid?
The InChIKey is VCLUCFNIPOTYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c25-15-18-13-7-8-14-19(18)24-23(21(26)27,22(28)29)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,20,24H,(H,26,27)(H,28,29).
What are the key properties of 2-benzhydryl-2-(2-formylanilino)propanedioic acid?
2-benzhydryl-2-(2-formylanilino)propanedioic acid has a molecular weight of 389.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-2-(2-formylanilino)propanedioic acid is sourced from PubChem (CID 87094067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).