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

C18H15ClN2O3 — CID 126070082

IUPACmethyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN2O3/c1-24-18(23)15-7-2-14(3-8-15)12-20-21-17(22)11-6-13-4-9-16(19)10-5-13/h2-12H,1H3,(H,21,22)/b11-6+,20-12-
InChIKeyBCXASAOOBUOJMV-BVTWHSGBSA-N
MW342.78 g/mol
LogP3.29
Rot. Bonds5

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

methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate (PubChem CID 126070082) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate
PubChem CID126070082
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Namemethyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN2O3/c1-24-18(23)15-7-2-14(3-8-15)12-20-21-17(22)11-6-13-4-9-16(19)10-5-13/h2-12H,1H3,(H,21,22)/b11-6+,20-12-
InChIKeyBCXASAOOBUOJMV-BVTWHSGBSA-N
XLogP3.29
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoic acid
CID 126066826
(E)-3-(4-chlorophenyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]prop-2-enamide
CID 126067611
methyl 4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]benzoate
CID 5009121
methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 1153879
methyl 4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 3281330
4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate
CID 140526727
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
(E)-N-[(Z)-(3-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 126063270
N-[(2,4-dichlorophenyl)methylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 1280125
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 89119525
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate (CID 126070082) is methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is BCXASAOOBUOJMV-BVTWHSGBSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-24-18(23)15-7-2-14(3-8-15)12-20-21-17(22)11-6-13-4-9-16(19)10-5-13/h2-12H,1H3,(H,21,22)/b11-6+,20-12-.
What are the key properties of methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate has a molecular weight of 342.78 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 126070082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).