hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate

C23H28BrNO6 — CID 2789416

IUPAChexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1
InChIInChI=1S/C23H28BrNO6/c1-5-6-7-8-13-31-23(27)15-9-11-16(12-10-15)25-22(26)17-14-18(28-2)20(29-3)21(30-4)19(17)24/h9-12,14H,5-8,13H2,1-4H3,(H,25,26)
InChIKeyIJBIKZPMZLHCCJ-UHFFFAOYSA-N
MW494.38 g/mol
LogP5.46
Rot. Bonds11

About hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate

hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate (PubChem CID 2789416) has the molecular formula C23H28BrNO6 and a molecular weight of 494.38 g/mol. Its IUPAC name is hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Namehexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate
PubChem CID2789416
Molecular FormulaC23H28BrNO6
Molecular Weight494.38 g/mol
Exact Mass493.11
IUPAC Namehexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1
InChIInChI=1S/C23H28BrNO6/c1-5-6-7-8-13-31-23(27)15-9-11-16(12-10-15)25-22(26)17-14-18(28-2)20(29-3)21(30-4)19(17)24/h9-12,14H,5-8,13H2,1-4H3,(H,25,26)
InChIKeyIJBIKZPMZLHCCJ-UHFFFAOYSA-N
XLogP5.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate 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

2-bromo-3,4,5-trimethoxy-N-(4-methoxyphenyl)benzamide
CID 19171527
butyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 43909390
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
octyl 3,4,5-trimethoxybenzoate
CID 54343365
pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532
2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate
CID 3544823
octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate
CID 4550624
butyl 4-[(3-chloro-4-methoxybenzoyl)amino]benzoate
CID 44871422
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate?
The IUPAC name of hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate (CID 2789416) is hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate.
What is the SMILES notation for hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate?
The canonical SMILES for hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1.
What is the InChIKey of hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate?
The InChIKey is IJBIKZPMZLHCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO6/c1-5-6-7-8-13-31-23(27)15-9-11-16(12-10-15)25-22(26)17-14-18(28-2)20(29-3)21(30-4)19(17)24/h9-12,14H,5-8,13H2,1-4H3,(H,25,26).
What are the key properties of hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate?
hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate has a molecular weight of 494.38 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate is sourced from PubChem (CID 2789416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).