4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid

C17H16N2O2 — CID 5378098

IUPAC4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid
SMILESCC(/C=C/c1ccccc1)=N\Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N2O2/c1-13(7-8-14-5-3-2-4-6-14)18-19-16-11-9-15(10-12-16)17(20)21/h2-12,19H,1H3,(H,20,21)/b8-7+,18-13+
InChIKeyOLTFMNMIBUUXTJ-OZOLYBCPSA-N
MW280.33 g/mol
LogP3.89
Rot. Bonds5

About 4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid (PubChem CID 5378098) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid
PubChem CID5378098
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid
SMILESCC(/C=C/c1ccccc1)=N\Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N2O2/c1-13(7-8-14-5-3-2-4-6-14)18-19-16-11-9-15(10-12-16)17(20)21/h2-12,19H,1H3,(H,20,21)/b8-7+,18-13+
InChIKeyOLTFMNMIBUUXTJ-OZOLYBCPSA-N
XLogP3.89
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.89
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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Related Compounds

N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]aniline
CID 6256661
N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline
CID 135079698
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129
methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate
CID 7072066
2,2-diphenyl-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 129431826
N-methyl-4-phenylbut-3-en-2-imine
CID 15325561
4-methoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 7348333
4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid
CID 126969277
4-(3-methylbutanoylamino)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6117811

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid (CID 5378098) is 4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid is CC(/C=C/c1ccccc1)=N\Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid?
The InChIKey is OLTFMNMIBUUXTJ-OZOLYBCPSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-13(7-8-14-5-3-2-4-6-14)18-19-16-11-9-15(10-12-16)17(20)21/h2-12,19H,1H3,(H,20,21)/b8-7+,18-13+.
What are the key properties of 4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid has a molecular weight of 280.33 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 5378098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).