4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide

C30H26F3NO3 — CID 4235277

IUPAC4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C30H26F3NO3/c1-2-3-19-36-24-16-13-22(14-17-24)29(35)34-26-20-23(30(31,32)33)15-18-28(26)37-27-12-8-7-11-25(27)21-9-5-4-6-10-21/h4-18,20H,2-3,19H2,1H3,(H,34,35)
InChIKeySQLYZQITHLATIW-UHFFFAOYSA-N
MW505.54 g/mol
LogP8.60
Rot. Bonds9

About 4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide

4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 4235277) has the molecular formula C30H26F3NO3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID4235277
Molecular FormulaC30H26F3NO3
Molecular Weight505.54 g/mol
Exact Mass505.19
IUPAC Name4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C30H26F3NO3/c1-2-3-19-36-24-16-13-22(14-17-24)29(35)34-26-20-23(30(31,32)33)15-18-28(26)37-27-12-8-7-11-25(27)21-9-5-4-6-10-21/h4-18,20H,2-3,19H2,1H3,(H,34,35)
InChIKeySQLYZQITHLATIW-UHFFFAOYSA-N
XLogP8.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 58.60
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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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 4235277) is 4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SQLYZQITHLATIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO3/c1-2-3-19-36-24-16-13-22(14-17-24)29(35)34-26-20-23(30(31,32)33)15-18-28(26)37-27-12-8-7-11-25(27)21-9-5-4-6-10-21/h4-18,20H,2-3,19H2,1H3,(H,34,35).
What are the key properties of 4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide?
4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 505.54 g/mol, XLogP of 8.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 4235277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).