2-[(benzhydrylideneamino)carbamoyl]benzoic acid

C21H16N2O3 — CID 910800

IUPAC2-[(benzhydrylideneamino)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16N2O3/c24-20(17-13-7-8-14-18(17)21(25)26)23-22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,23,24)(H,25,26)
InChIKeyJSBWNKCZWATLDM-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.57
Rot. Bonds5

About 2-[(benzhydrylideneamino)carbamoyl]benzoic acid

2-[(benzhydrylideneamino)carbamoyl]benzoic acid (PubChem CID 910800) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(benzhydrylideneamino)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(benzhydrylideneamino)carbamoyl]benzoic acid
PubChem CID910800
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name2-[(benzhydrylideneamino)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16N2O3/c24-20(17-13-7-8-14-18(17)21(25)26)23-22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,23,24)(H,25,26)
InChIKeyJSBWNKCZWATLDM-UHFFFAOYSA-N
XLogP3.57
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(benzhydrylideneamino)carbamoyl]benzoic acid?
The IUPAC name of 2-[(benzhydrylideneamino)carbamoyl]benzoic acid (CID 910800) is 2-[(benzhydrylideneamino)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(benzhydrylideneamino)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(benzhydrylideneamino)carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(benzhydrylideneamino)carbamoyl]benzoic acid?
The InChIKey is JSBWNKCZWATLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-20(17-13-7-8-14-18(17)21(25)26)23-22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,23,24)(H,25,26).
What are the key properties of 2-[(benzhydrylideneamino)carbamoyl]benzoic acid?
2-[(benzhydrylideneamino)carbamoyl]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzhydrylideneamino)carbamoyl]benzoic acid is sourced from PubChem (CID 910800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).