4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid

C23H23F3N2O5 — CID 10238637

IUPAC4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid
SMILESCCCc1c(OCCCC(=O)NCc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H23F3N2O5/c1-2-4-16-18(11-10-17-20(16)33-28-21(17)23(24,25)26)32-12-3-5-19(29)27-13-14-6-8-15(9-7-14)22(30)31/h6-11H,2-5,12-13H2,1H3,(H,27,29)(H,30,31)
InChIKeyLKEUKNSKZLNJMM-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.97
Rot. Bonds10

About 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid

4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid (PubChem CID 10238637) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid
PubChem CID10238637
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid
SMILESCCCc1c(OCCCC(=O)NCc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H23F3N2O5/c1-2-4-16-18(11-10-17-20(16)33-28-21(17)23(24,25)26)32-12-3-5-19(29)27-13-14-6-8-15(9-7-14)22(30)31/h6-11H,2-5,12-13H2,1H3,(H,27,29)(H,30,31)
InChIKeyLKEUKNSKZLNJMM-UHFFFAOYSA-N
XLogP4.97
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid (CID 10238637) is 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid is CCCc1c(OCCCC(=O)NCc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid?
The InChIKey is LKEUKNSKZLNJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-2-4-16-18(11-10-17-20(16)33-28-21(17)23(24,25)26)32-12-3-5-19(29)27-13-14-6-8-15(9-7-14)22(30)31/h6-11H,2-5,12-13H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid?
4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid has a molecular weight of 464.44 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid is sourced from PubChem (CID 10238637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).