3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid

C17H16N2O3 — CID 6906602

IUPAC3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid
SMILESCOc1ccccc1/C=C/C=N/Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N2O3/c1-22-16-10-3-2-6-13(16)8-5-11-18-19-15-9-4-7-14(12-15)17(20)21/h2-12,19H,1H3,(H,20,21)/b8-5+,18-11+
InChIKeyMIPSDEMGODMHGP-OKSYWBHRSA-N
MW296.33 g/mol
LogP3.50
Rot. Bonds6

About 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid

3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid (PubChem CID 6906602) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid
PubChem CID6906602
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid
SMILESCOc1ccccc1/C=C/C=N/Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N2O3/c1-22-16-10-3-2-6-13(16)8-5-11-18-19-15-9-4-7-14(12-15)17(20)21/h2-12,19H,1H3,(H,20,21)/b8-5+,18-11+
InChIKeyMIPSDEMGODMHGP-OKSYWBHRSA-N
XLogP3.50
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid (CID 6906602) is 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid is COc1ccccc1/C=C/C=N/Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid?
The InChIKey is MIPSDEMGODMHGP-OKSYWBHRSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-16-10-3-2-6-13(16)8-5-11-18-19-15-9-4-7-14(12-15)17(20)21/h2-12,19H,1H3,(H,20,21)/b8-5+,18-11+.
What are the key properties of 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid?
3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid has a molecular weight of 296.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 6906602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).