[(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate

C16H14BrNO2 — CID 5396247

IUPAC[(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate
SMILESC/C(=N/OC(=O)c1ccc(Br)cc1)c1ccc(C)cc1
InChIInChI=1S/C16H14BrNO2/c1-11-3-5-13(6-4-11)12(2)18-20-16(19)14-7-9-15(17)10-8-14/h3-10H,1-2H3/b18-12-
InChIKeyGSSQKTIKJHKUSY-PDGQHHTCSA-N
MW332.20 g/mol
LogP4.34
Rot. Bonds3

About [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate

[(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate (PubChem CID 5396247) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate.

Molecular Properties

Compound Name[(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate
PubChem CID5396247
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name[(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate
SMILESC/C(=N/OC(=O)c1ccc(Br)cc1)c1ccc(C)cc1
InChIInChI=1S/C16H14BrNO2/c1-11-3-5-13(6-4-11)12(2)18-20-16(19)14-7-9-15(17)10-8-14/h3-10H,1-2H3/b18-12-
InChIKeyGSSQKTIKJHKUSY-PDGQHHTCSA-N
XLogP4.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate 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 [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate?
The IUPAC name of [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate (CID 5396247) is [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate.
What is the SMILES notation for [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate?
The canonical SMILES for [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate is C/C(=N/OC(=O)c1ccc(Br)cc1)c1ccc(C)cc1.
What is the InChIKey of [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate?
The InChIKey is GSSQKTIKJHKUSY-PDGQHHTCSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11-3-5-13(6-4-11)12(2)18-20-16(19)14-7-9-15(17)10-8-14/h3-10H,1-2H3/b18-12-.
What are the key properties of [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate?
[(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate has a molecular weight of 332.20 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-methylphenyl)ethylideneamino] 4-bromobenzoate is sourced from PubChem (CID 5396247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).