4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid

C21H16N2O2 — CID 2495897

IUPAC4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NN=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H16N2O2/c24-21(25)19-13-11-16(12-14-19)15-22-23-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,(H,24,25)
InChIKeyPBQFXCLLKWQBER-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.26
Rot. Bonds5

About 4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid

4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid (PubChem CID 2495897) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid
PubChem CID2495897
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NN=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H16N2O2/c24-21(25)19-13-11-16(12-14-19)15-22-23-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,(H,24,25)
InChIKeyPBQFXCLLKWQBER-UHFFFAOYSA-N
XLogP4.26
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
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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Related Compounds

N-[(4-fluorophenyl)methylideneamino]-1,1-diphenylmethanimine
CID 4618251
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6902718
[4-[(benzhydrylidenehydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 5030022
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
1,1-diphenyl-N-[[2-(trifluoromethyl)phenyl]methylideneamino]methanimine
CID 2460827
benzoic acid;chromium
CID 139063467
benzoic acid;trihydrate
CID 157398339
CID 87293530
CID 87293530
cyclodecapentaenecarboxylic acid;methane
CID 162272407
CID 87090637
CID 87090637
benzoic acid;zirconium
CID 173089080

Frequently Asked Questions

What is the IUPAC name of 4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid?
The IUPAC name of 4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid (CID 2495897) is 4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid is O=C(O)c1ccc(C=NN=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid?
The InChIKey is PBQFXCLLKWQBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c24-21(25)19-13-11-16(12-14-19)15-22-23-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,(H,24,25).
What are the key properties of 4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid?
4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid has a molecular weight of 328.37 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 2495897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).