3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol

C18H19Br2NO3 — CID 3984239

IUPAC3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2ccc(C(C)(C)C)cc2O)c1O
InChIInChI=1S/C18H19Br2NO3/c1-18(2,3)10-5-6-13(14(22)7-10)21-9-11-16(20)12(19)8-15(24-4)17(11)23/h5-9,22-23H,1-4H3/b21-9+
InChIKeyNHYPDDGVOXLSMD-ZVBGSRNCSA-N
MW457.16 g/mol
LogP5.68
Rot. Bonds3

About 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol

3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol (PubChem CID 3984239) has the molecular formula C18H19Br2NO3 and a molecular weight of 457.16 g/mol. Its IUPAC name is 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol
PubChem CID3984239
Molecular FormulaC18H19Br2NO3
Molecular Weight457.16 g/mol
Exact Mass454.97
IUPAC Name3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2ccc(C(C)(C)C)cc2O)c1O
InChIInChI=1S/C18H19Br2NO3/c1-18(2,3)10-5-6-13(14(22)7-10)21-9-11-16(20)12(19)8-15(24-4)17(11)23/h5-9,22-23H,1-4H3/b21-9+
InChIKeyNHYPDDGVOXLSMD-ZVBGSRNCSA-N
XLogP5.68
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.16
LogP ≤ 55.68
H-Bond Donors ≤ 52
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'}

Analyze 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol 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 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol (CID 3984239) is 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol is COc1cc(Br)c(Br)c(/C=N/c2ccc(C(C)(C)C)cc2O)c1O.
What is the InChIKey of 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol?
The InChIKey is NHYPDDGVOXLSMD-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H19Br2NO3/c1-18(2,3)10-5-6-13(14(22)7-10)21-9-11-16(20)12(19)8-15(24-4)17(11)23/h5-9,22-23H,1-4H3/b21-9+.
What are the key properties of 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol?
3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol has a molecular weight of 457.16 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 3984239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).