3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide

C25H32BrNO4 — CID 17131804

IUPAC3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
SMILESCCCCCCCOc1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1
InChIInChI=1S/C25H32BrNO4/c1-2-3-4-5-6-15-29-21-12-10-20(11-13-21)27-25(28)19-9-14-24(23(26)17-19)31-18-22-8-7-16-30-22/h9-14,17,22H,2-8,15-16,18H2,1H3,(H,27,28)
InChIKeyBWNQTXXIFVBCHA-UHFFFAOYSA-N
MW490.44 g/mol
LogP6.61
Rot. Bonds12

About 3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide

3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 17131804) has the molecular formula C25H32BrNO4 and a molecular weight of 490.44 g/mol. Its IUPAC name is 3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID17131804
Molecular FormulaC25H32BrNO4
Molecular Weight490.44 g/mol
Exact Mass489.15
IUPAC Name3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
SMILESCCCCCCCOc1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1
InChIInChI=1S/C25H32BrNO4/c1-2-3-4-5-6-15-29-21-12-10-20(11-13-21)27-25(28)19-9-14-24(23(26)17-19)31-18-22-8-7-16-30-22/h9-14,17,22H,2-8,15-16,18H2,1H3,(H,27,28)
InChIKeyBWNQTXXIFVBCHA-UHFFFAOYSA-N
XLogP6.61
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 56.61
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-hexoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131798
3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141909
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17131683
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952
3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141903
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218870
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17351718
3-bromo-N-(3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131675
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of 3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide (CID 17131804) is 3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for 3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide is CCCCCCCOc1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is BWNQTXXIFVBCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO4/c1-2-3-4-5-6-15-29-21-12-10-20(11-13-21)27-25(28)19-9-14-24(23(26)17-19)31-18-22-8-7-16-30-22/h9-14,17,22H,2-8,15-16,18H2,1H3,(H,27,28).
What are the key properties of 3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide?
3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 490.44 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 17131804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).