3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide

C23H28BrNO3 — CID 17097707

IUPAC3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
SMILESC=C(C)COc1ccc(NC(=O)c2ccc(OCCCCCC)c(Br)c2)cc1
InChIInChI=1S/C23H28BrNO3/c1-4-5-6-7-14-27-22-13-8-18(15-21(22)24)23(26)25-19-9-11-20(12-10-19)28-16-17(2)3/h8-13,15H,2,4-7,14,16H2,1,3H3,(H,25,26)
InChIKeyLTOASKOTZOXDOF-UHFFFAOYSA-N
MW446.39 g/mol
LogP6.62
Rot. Bonds11

About 3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide

3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide (PubChem CID 17097707) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
PubChem CID17097707
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Name3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
SMILESC=C(C)COc1ccc(NC(=O)c2ccc(OCCCCCC)c(Br)c2)cc1
InChIInChI=1S/C23H28BrNO3/c1-4-5-6-7-14-27-22-13-8-18(15-21(22)24)23(26)25-19-9-11-20(12-10-19)28-16-17(2)3/h8-13,15H,2,4-7,14,16H2,1,3H3,(H,25,26)
InChIKeyLTOASKOTZOXDOF-UHFFFAOYSA-N
XLogP6.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17351718
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097847
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024
3-bromo-4-ethoxy-N-(4-propoxyphenyl)benzamide
CID 17073835
N-(3-hexoxyphenyl)-4-(2-methylprop-2-enoxy)benzamide
CID 17123828

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide (CID 17097707) is 3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide is C=C(C)COc1ccc(NC(=O)c2ccc(OCCCCCC)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide?
The InChIKey is LTOASKOTZOXDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-4-5-6-7-14-27-22-13-8-18(15-21(22)24)23(26)25-19-9-11-20(12-10-19)28-16-17(2)3/h8-13,15H,2,4-7,14,16H2,1,3H3,(H,25,26).
What are the key properties of 3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide?
3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide has a molecular weight of 446.39 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide is sourced from PubChem (CID 17097707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).