methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate

C21H24BrNO4 — CID 4959481

IUPACmethyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1Br
InChIInChI=1S/C21H24BrNO4/c1-3-4-5-6-13-27-19-12-9-16(14-18(19)22)20(24)23-17-10-7-15(8-11-17)21(25)26-2/h7-12,14H,3-6,13H2,1-2H3,(H,23,24)
InChIKeyZGZOJGANJIYHSE-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.45
Rot. Bonds9

About methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate

methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate (PubChem CID 4959481) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
PubChem CID4959481
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Namemethyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1Br
InChIInChI=1S/C21H24BrNO4/c1-3-4-5-6-13-27-19-12-9-16(14-18(19)22)20(24)23-17-10-7-15(8-11-17)21(25)26-2/h7-12,14H,3-6,13H2,1-2H3,(H,23,24)
InChIKeyZGZOJGANJIYHSE-UHFFFAOYSA-N
XLogP5.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097707
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17351718
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
N-(4-acetylphenyl)-3-bromo-4-propoxybenzamide
CID 17342671
3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide
CID 17199544

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate?
The IUPAC name of methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate (CID 4959481) is methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate is CCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1Br.
What is the InChIKey of methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate?
The InChIKey is ZGZOJGANJIYHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-3-4-5-6-13-27-19-12-9-16(14-18(19)22)20(24)23-17-10-7-15(8-11-17)21(25)26-2/h7-12,14H,3-6,13H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate?
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate has a molecular weight of 434.33 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate is sourced from PubChem (CID 4959481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).