[4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate

C21H16BrNO3 — CID 3680833

IUPAC[4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c(O)c1
InChIInChI=1S/C21H16BrNO3/c1-14-2-11-19(20(24)12-14)23-13-15-3-9-18(10-4-15)26-21(25)16-5-7-17(22)8-6-16/h2-13,24H,1H3/b23-13+
InChIKeyMWZGCYZSSQXMSM-YDZHTSKRSA-N
MW410.27 g/mol
LogP5.43
Rot. Bonds4

About [4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate

[4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate (PubChem CID 3680833) has the molecular formula C21H16BrNO3 and a molecular weight of 410.27 g/mol. Its IUPAC name is [4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
PubChem CID3680833
Molecular FormulaC21H16BrNO3
Molecular Weight410.27 g/mol
Exact Mass409.03
IUPAC Name[4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c(O)c1
InChIInChI=1S/C21H16BrNO3/c1-14-2-11-19(20(24)12-14)23-13-15-3-9-18(10-4-15)26-21(25)16-5-7-17(22)8-6-16/h2-13,24H,1H3/b23-13+
InChIKeyMWZGCYZSSQXMSM-YDZHTSKRSA-N
XLogP5.43
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.27
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(2-hydroxy-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-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
5-methyl-2-[(4-methylphenyl)methylideneamino]phenol
CID 30224082
1-[4-[(4-bromo-2-hydroxyphenyl)iminomethyl]phenyl]ethanone
CID 67406412
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4071128
[4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate
CID 5023126
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate
CID 19184755
(4-bromophenyl) 4-ethenylbenzoate
CID 102322748

Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate (CID 3680833) is [4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate is Cc1ccc(/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c(O)c1.
What is the InChIKey of [4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate?
The InChIKey is MWZGCYZSSQXMSM-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H16BrNO3/c1-14-2-11-19(20(24)12-14)23-13-15-3-9-18(10-4-15)26-21(25)16-5-7-17(22)8-6-16/h2-13,24H,1H3/b23-13+.
What are the key properties of [4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate?
[4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate has a molecular weight of 410.27 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 3680833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).