4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide

C22H18BrClN2O5 — CID 167363916

IUPAC4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide
SMILESCOc1ccc(COc2cc(C(=O)NCc3ccc(Cl)cc3)c([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C22H18BrClN2O5/c1-30-17-8-4-15(5-9-17)13-31-21-10-18(20(26(28)29)11-19(21)23)22(27)25-12-14-2-6-16(24)7-3-14/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyGEMVAFRSCBJOAO-UHFFFAOYSA-N
MW505.75 g/mol
LogP5.53
Rot. Bonds8

About 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide

4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide (PubChem CID 167363916) has the molecular formula C22H18BrClN2O5 and a molecular weight of 505.75 g/mol. Its IUPAC name is 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide
PubChem CID167363916
Molecular FormulaC22H18BrClN2O5
Molecular Weight505.75 g/mol
Exact Mass504.01
IUPAC Name4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide
SMILESCOc1ccc(COc2cc(C(=O)NCc3ccc(Cl)cc3)c([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C22H18BrClN2O5/c1-30-17-8-4-15(5-9-17)13-31-21-10-18(20(26(28)29)11-19(21)23)22(27)25-12-14-2-6-16(24)7-3-14/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyGEMVAFRSCBJOAO-UHFFFAOYSA-N
XLogP5.53
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide 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 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide (CID 167363916) is 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide is COc1ccc(COc2cc(C(=O)NCc3ccc(Cl)cc3)c([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide?
The InChIKey is GEMVAFRSCBJOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2O5/c1-30-17-8-4-15(5-9-17)13-31-21-10-18(20(26(28)29)11-19(21)23)22(27)25-12-14-2-6-16(24)7-3-14/h2-11H,12-13H2,1H3,(H,25,27).
What are the key properties of 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide?
4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide has a molecular weight of 505.75 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-2-nitrobenzamide is sourced from PubChem (CID 167363916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).