3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide

C24H30BrNO4 — CID 17141909

IUPAC3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(OCC3CCCO3)c2)cc1Br
InChIInChI=1S/C24H30BrNO4/c1-2-3-4-5-13-29-23-12-11-18(15-22(23)25)24(27)26-19-8-6-9-20(16-19)30-17-21-10-7-14-28-21/h6,8-9,11-12,15-16,21H,2-5,7,10,13-14,17H2,1H3,(H,26,27)
InChIKeyCAFQXTDUMBJZNG-UHFFFAOYSA-N
MW476.41 g/mol
LogP6.22
Rot. Bonds11

About 3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide

3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide (PubChem CID 17141909) has the molecular formula C24H30BrNO4 and a molecular weight of 476.41 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
PubChem CID17141909
Molecular FormulaC24H30BrNO4
Molecular Weight476.41 g/mol
Exact Mass475.14
IUPAC Name3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(OCC3CCCO3)c2)cc1Br
InChIInChI=1S/C24H30BrNO4/c1-2-3-4-5-13-29-23-12-11-18(15-22(23)25)24(27)26-19-8-6-9-20(16-19)30-17-21-10-7-14-28-21/h6,8-9,11-12,15-16,21H,2-5,7,10,13-14,17H2,1H3,(H,26,27)
InChIKeyCAFQXTDUMBJZNG-UHFFFAOYSA-N
XLogP6.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 56.22
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-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141903
3-bromo-N-(4-hexoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131798
3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131804
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142035
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
N-(3-heptoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828366
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-propoxybenzamide
CID 17141891
3-acetamido-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 46802911

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide (CID 17141909) is 3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide is CCCCCCOc1ccc(C(=O)Nc2cccc(OCC3CCCO3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide?
The InChIKey is CAFQXTDUMBJZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO4/c1-2-3-4-5-13-29-23-12-11-18(15-22(23)25)24(27)26-19-8-6-9-20(16-19)30-17-21-10-7-14-28-21/h6,8-9,11-12,15-16,21H,2-5,7,10,13-14,17H2,1H3,(H,26,27).
What are the key properties of 3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide?
3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide has a molecular weight of 476.41 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide is sourced from PubChem (CID 17141909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).