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

C27H30BrNO4 — CID 17123597

IUPAC3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(OCCOc3ccccc3)c2)cc1Br
InChIInChI=1S/C27H30BrNO4/c1-2-3-4-8-16-33-26-15-14-21(19-25(26)28)27(30)29-22-10-9-13-24(20-22)32-18-17-31-23-11-6-5-7-12-23/h5-7,9-15,19-20H,2-4,8,16-18H2,1H3,(H,29,30)
InChIKeyPNDXWUXOZSCYLE-UHFFFAOYSA-N
MW512.44 g/mol
LogP7.12
Rot. Bonds13

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

3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide (PubChem CID 17123597) has the molecular formula C27H30BrNO4 and a molecular weight of 512.44 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
PubChem CID17123597
Molecular FormulaC27H30BrNO4
Molecular Weight512.44 g/mol
Exact Mass511.14
IUPAC Name3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(OCCOc3ccccc3)c2)cc1Br
InChIInChI=1S/C27H30BrNO4/c1-2-3-4-8-16-33-26-15-14-21(19-25(26)28)27(30)29-22-10-9-13-24(20-22)32-18-17-31-23-11-6-5-7-12-23/h5-7,9-15,19-20H,2-4,8,16-18H2,1H3,(H,29,30)
InChIKeyPNDXWUXOZSCYLE-UHFFFAOYSA-N
XLogP7.12
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 57.12
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-ethoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123630
3-bromo-4-propoxy-N-(3-propoxyphenyl)benzamide
CID 17096782
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide
CID 17095128
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
CID 17204617
3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 17189252

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide (CID 17123597) is 3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide is CCCCCCOc1ccc(C(=O)Nc2cccc(OCCOc3ccccc3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide?
The InChIKey is PNDXWUXOZSCYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNO4/c1-2-3-4-8-16-33-26-15-14-21(19-25(26)28)27(30)29-22-10-9-13-24(20-22)32-18-17-31-23-11-6-5-7-12-23/h5-7,9-15,19-20H,2-4,8,16-18H2,1H3,(H,29,30).
What are the key properties of 3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide?
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide has a molecular weight of 512.44 g/mol, XLogP of 7.12, 13 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-(2-phenoxyethoxy)phenyl]benzamide is sourced from PubChem (CID 17123597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).