4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid

C17H13ClN2O3 — CID 126066826

IUPAC4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)N/N=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13ClN2O3/c18-15-8-3-12(4-9-15)5-10-16(21)20-19-11-13-1-6-14(7-2-13)17(22)23/h1-11H,(H,20,21)(H,22,23)/b10-5+,19-11-
InChIKeyVDZLUDHMYKDMSC-SLUXBFJISA-N
MW328.76 g/mol
LogP3.20
Rot. Bonds5

About 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid

4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 126066826) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID126066826
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)N/N=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13ClN2O3/c18-15-8-3-12(4-9-15)5-10-16(21)20-19-11-13-1-6-14(7-2-13)17(22)23/h1-11H,(H,20,21)(H,22,23)/b10-5+,19-11-
InChIKeyVDZLUDHMYKDMSC-SLUXBFJISA-N
XLogP3.20
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate
CID 126070082
(E)-3-(4-chlorophenyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]prop-2-enamide
CID 126067611
4-[(carbamoylhydrazinylidene)methyl]benzoic acid
CID 2588651
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 89119525
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
4-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 123393502
4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 129437895
4-chloro(13C)benzoic acid
CID 66995527
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
(E)-N-[(Z)-(3-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 126063270
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
1-amino-3-[(E)-(4-chlorophenyl)methylideneamino]urea
CID 88822075

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid (CID 126066826) is 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid is O=C(/C=C/c1ccc(Cl)cc1)N/N=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is VDZLUDHMYKDMSC-SLUXBFJISA-N. The full InChI is InChI=1S/C17H13ClN2O3/c18-15-8-3-12(4-9-15)5-10-16(21)20-19-11-13-1-6-14(7-2-13)17(22)23/h1-11H,(H,20,21)(H,22,23)/b10-5+,19-11-.
What are the key properties of 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 328.76 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 126066826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).