1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine

C23H21BrN2O4 — CID 126217209

IUPAC1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine
SMILESCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21BrN2O4/c1-15-4-5-16(2)21(10-15)25-13-18-11-20(24)23(22(12-18)29-3)30-14-17-6-8-19(9-7-17)26(27)28/h4-13H,14H2,1-3H3/b25-13+
InChIKeyLOMNPMKPZIYGKV-DHRITJCHSA-N
MW469.34 g/mol
LogP6.31
Rot. Bonds7

About 1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine

1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine (PubChem CID 126217209) has the molecular formula C23H21BrN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine.

Molecular Properties

Compound Name1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine
PubChem CID126217209
Molecular FormulaC23H21BrN2O4
Molecular Weight469.34 g/mol
Exact Mass468.07
IUPAC Name1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine
SMILESCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21BrN2O4/c1-15-4-5-16(2)21(10-15)25-13-18-11-20(24)23(22(12-18)29-3)30-14-17-6-8-19(9-7-17)26(27)28/h4-13H,14H2,1-3H3/b25-13+
InChIKeyLOMNPMKPZIYGKV-DHRITJCHSA-N
XLogP6.31
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126219547
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide
CID 126370395
1-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-N-(5-chloro-2-methylphenyl)methanimine
CID 126220707
1-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)methanimine
CID 126219299
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 46738478
1-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-methylphenyl)methanimine
CID 126224885
1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126216053
N-(5-chloro-2-methylphenyl)-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126218322
dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
CID 1362538
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685310
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126223873
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367562

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine?
The IUPAC name of 1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine (CID 126217209) is 1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine.
What is the SMILES notation for 1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine?
The canonical SMILES for 1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine is COc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine?
The InChIKey is LOMNPMKPZIYGKV-DHRITJCHSA-N. The full InChI is InChI=1S/C23H21BrN2O4/c1-15-4-5-16(2)21(10-15)25-13-18-11-20(24)23(22(12-18)29-3)30-14-17-6-8-19(9-7-17)26(27)28/h4-13H,14H2,1-3H3/b25-13+.
What are the key properties of 1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine?
1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine has a molecular weight of 469.34 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine is sourced from PubChem (CID 126217209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).