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

C24H25F3N2O5 — CID 10127948

IUPAC4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid
SMILESCCCc1c(OCCCC(=O)N(C)Cc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H25F3N2O5/c1-3-5-17-19(12-11-18-21(17)34-28-22(18)24(25,26)27)33-13-4-6-20(30)29(2)14-15-7-9-16(10-8-15)23(31)32/h7-12H,3-6,13-14H2,1-2H3,(H,31,32)
InChIKeyACSGOSFSUHOWLT-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.31
Rot. Bonds10

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

4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid (PubChem CID 10127948) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is 4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid
PubChem CID10127948
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid
SMILESCCCc1c(OCCCC(=O)N(C)Cc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H25F3N2O5/c1-3-5-17-19(12-11-18-21(17)34-28-22(18)24(25,26)27)33-13-4-6-20(30)29(2)14-15-7-9-16(10-8-15)23(31)32/h7-12H,3-6,13-14H2,1-2H3,(H,31,32)
InChIKeyACSGOSFSUHOWLT-UHFFFAOYSA-N
XLogP5.31
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid (CID 10127948) is 4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid is CCCc1c(OCCCC(=O)N(C)Cc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid?
The InChIKey is ACSGOSFSUHOWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-3-5-17-19(12-11-18-21(17)34-28-22(18)24(25,26)27)33-13-4-6-20(30)29(2)14-15-7-9-16(10-8-15)23(31)32/h7-12H,3-6,13-14H2,1-2H3,(H,31,32).
What are the key properties of 4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid?
4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid has a molecular weight of 478.47 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 10127948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).