3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid

C19H19N3O3 — CID 67617396

IUPAC3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid
SMILESCCC(=O)C(=C(C(=O)O)c1ccccc1)c1cccc(/N=C/NN)c1
InChIInChI=1S/C19H19N3O3/c1-2-16(23)17(14-9-6-10-15(11-14)21-12-22-20)18(19(24)25)13-7-4-3-5-8-13/h3-12H,2,20H2,1H3,(H,21,22)(H,24,25)
InChIKeyNJFZCENQBTWPOM-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.78
Rot. Bonds7

About 3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid

3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid (PubChem CID 67617396) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid.

Molecular Properties

Compound Name3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid
PubChem CID67617396
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid
SMILESCCC(=O)C(=C(C(=O)O)c1ccccc1)c1cccc(/N=C/NN)c1
InChIInChI=1S/C19H19N3O3/c1-2-16(23)17(14-9-6-10-15(11-14)21-12-22-20)18(19(24)25)13-7-4-3-5-8-13/h3-12H,2,20H2,1H3,(H,21,22)(H,24,25)
InChIKeyNJFZCENQBTWPOM-UHFFFAOYSA-N
XLogP2.78
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic 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-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid?
The IUPAC name of 3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid (CID 67617396) is 3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid.
What is the SMILES notation for 3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid?
The canonical SMILES for 3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid is CCC(=O)C(=C(C(=O)O)c1ccccc1)c1cccc(/N=C/NN)c1.
What is the InChIKey of 3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid?
The InChIKey is NJFZCENQBTWPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-16(23)17(14-9-6-10-15(11-14)21-12-22-20)18(19(24)25)13-7-4-3-5-8-13/h3-12H,2,20H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid?
3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid is sourced from PubChem (CID 67617396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).