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

C24H25F3N2O5 — CID 10217432

IUPACmethyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate
SMILESCCCc1c(OCCCC(=O)NCc2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H25F3N2O5/c1-3-5-17-19(12-11-18-21(17)34-29-22(18)24(25,26)27)33-13-4-6-20(30)28-14-15-7-9-16(10-8-15)23(31)32-2/h7-12H,3-6,13-14H2,1-2H3,(H,28,30)
InChIKeyVNDUZRPAPUJZIV-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.06
Rot. Bonds10

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

methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate (PubChem CID 10217432) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate
PubChem CID10217432
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Namemethyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate
SMILESCCCc1c(OCCCC(=O)NCc2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H25F3N2O5/c1-3-5-17-19(12-11-18-21(17)34-29-22(18)24(25,26)27)33-13-4-6-20(30)28-14-15-7-9-16(10-8-15)23(31)32-2/h7-12H,3-6,13-14H2,1-2H3,(H,28,30)
InChIKeyVNDUZRPAPUJZIV-UHFFFAOYSA-N
XLogP5.06
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate (CID 10217432) is methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate is CCCc1c(OCCCC(=O)NCc2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate?
The InChIKey is VNDUZRPAPUJZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-3-5-17-19(12-11-18-21(17)34-29-22(18)24(25,26)27)33-13-4-6-20(30)28-14-15-7-9-16(10-8-15)23(31)32-2/h7-12H,3-6,13-14H2,1-2H3,(H,28,30).
What are the key properties of methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate?
methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate has a molecular weight of 478.47 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoate is sourced from PubChem (CID 10217432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).