[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate

C21H16BrNO2 — CID 102305242

IUPAC[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C21H16BrNO2/c1-15-2-10-19(11-3-15)23-14-16-4-12-20(13-5-16)25-21(24)17-6-8-18(22)9-7-17/h2-14H,1H3/b23-14+
InChIKeyUBIVMZZWSVTVNG-OEAKJJBVSA-N
MW394.27 g/mol
LogP5.73
Rot. Bonds4

About [4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate

[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate (PubChem CID 102305242) has the molecular formula C21H16BrNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is [4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
PubChem CID102305242
Molecular FormulaC21H16BrNO2
Molecular Weight394.27 g/mol
Exact Mass393.04
IUPAC Name[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C21H16BrNO2/c1-15-2-10-19(11-3-15)23-14-16-4-12-20(13-5-16)25-21(24)17-6-8-18(22)9-7-17/h2-14H,1H3/b23-14+
InChIKeyUBIVMZZWSVTVNG-OEAKJJBVSA-N
XLogP5.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(4-methylphenyl)iminomethyl]phenyl] 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

Related Compounds

(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 102305243
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102305246
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
[4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 3680833
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
N-(4-bromophenyl)-1-(4-methylphenyl)methanimine
CID 525717
[4-[(4-fluoro-3-methylphenyl)iminomethyl]phenyl] 4-methylbenzoate;formaldehyde
CID 143730124
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016503

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate (CID 102305242) is [4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate is Cc1ccc(/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate?
The InChIKey is UBIVMZZWSVTVNG-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H16BrNO2/c1-15-2-10-19(11-3-15)23-14-16-4-12-20(13-5-16)25-21(24)17-6-8-18(22)9-7-17/h2-14H,1H3/b23-14+.
What are the key properties of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate?
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate has a molecular weight of 394.27 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 102305242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).