3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide

C26H36BrNO3 — CID 4959571

IUPAC3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
SMILESCCCCCCCOc1ccc(NC(=O)c2ccc(OCCCCCC)c(Br)c2)cc1
InChIInChI=1S/C26H36BrNO3/c1-3-5-7-9-11-18-30-23-15-13-22(14-16-23)28-26(29)21-12-17-25(24(27)20-21)31-19-10-8-6-4-2/h12-17,20H,3-11,18-19H2,1-2H3,(H,28,29)
InChIKeyPMRJGXQZZVOZMO-UHFFFAOYSA-N
MW490.48 g/mol
LogP8.01
Rot. Bonds15

About 3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide

3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide (PubChem CID 4959571) has the molecular formula C26H36BrNO3 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
PubChem CID4959571
Molecular FormulaC26H36BrNO3
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC Name3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
SMILESCCCCCCCOc1ccc(NC(=O)c2ccc(OCCCCCC)c(Br)c2)cc1
InChIInChI=1S/C26H36BrNO3/c1-3-5-7-9-11-18-30-23-15-13-22(14-16-23)28-26(29)21-12-17-25(24(27)20-21)31-19-10-8-6-4-2/h12-17,20H,3-11,18-19H2,1-2H3,(H,28,29)
InChIKeyPMRJGXQZZVOZMO-UHFFFAOYSA-N
XLogP8.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methylpropoxy)benzamide
CID 17351718
3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097707
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024
3-bromo-4-ethoxy-N-(4-propoxyphenyl)benzamide
CID 17073835
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide (CID 4959571) is 3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide is CCCCCCCOc1ccc(NC(=O)c2ccc(OCCCCCC)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide?
The InChIKey is PMRJGXQZZVOZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrNO3/c1-3-5-7-9-11-18-30-23-15-13-22(14-16-23)28-26(29)21-12-17-25(24(27)20-21)31-19-10-8-6-4-2/h12-17,20H,3-11,18-19H2,1-2H3,(H,28,29).
What are the key properties of 3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide?
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide has a molecular weight of 490.48 g/mol, XLogP of 8.01, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide is sourced from PubChem (CID 4959571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).