2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid

C26H32F3NO4 — CID 24890513

IUPAC2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
SMILESCCCCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3NO4/c1-3-5-6-7-14-34-23-13-8-18(15-19(4-2)25(32)33)16-21(23)17-30-24(31)20-9-11-22(12-10-20)26(27,28)29/h8-13,16,19H,3-7,14-15,17H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyHXLPZGNZHMZDIY-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.25
Rot. Bonds13

About 2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid

2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid (PubChem CID 24890513) has the molecular formula C26H32F3NO4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
PubChem CID24890513
Molecular FormulaC26H32F3NO4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
SMILESCCCCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3NO4/c1-3-5-6-7-14-34-23-13-8-18(15-19(4-2)25(32)33)16-21(23)17-30-24(31)20-9-11-22(12-10-20)26(27,28)29/h8-13,16,19H,3-7,14-15,17H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyHXLPZGNZHMZDIY-UHFFFAOYSA-N
XLogP6.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.25
H-Bond Donors ≤ 52
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 2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid (CID 24890513) is 2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid is CCCCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The InChIKey is HXLPZGNZHMZDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO4/c1-3-5-6-7-14-34-23-13-8-18(15-19(4-2)25(32)33)16-21(23)17-30-24(31)20-9-11-22(12-10-20)26(27,28)29/h8-13,16,19H,3-7,14-15,17H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid has a molecular weight of 479.54 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hexoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 24890513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).