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

C21H27F3N2O5 — CID 10288260

IUPACethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate
SMILESCCCc1c(OCCCC(=O)NCCCC(=O)OCC)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H27F3N2O5/c1-3-7-14-16(11-10-15-19(14)31-26-20(15)21(22,23)24)30-13-6-8-17(27)25-12-5-9-18(28)29-4-2/h10-11H,3-9,12-13H2,1-2H3,(H,25,27)
InChIKeyOKCSCKKUJBBDOG-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.42
Rot. Bonds12

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

ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate (PubChem CID 10288260) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate
PubChem CID10288260
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Nameethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate
SMILESCCCc1c(OCCCC(=O)NCCCC(=O)OCC)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H27F3N2O5/c1-3-7-14-16(11-10-15-19(14)31-26-20(15)21(22,23)24)30-13-6-8-17(27)25-12-5-9-18(28)29-4-2/h10-11H,3-9,12-13H2,1-2H3,(H,25,27)
InChIKeyOKCSCKKUJBBDOG-UHFFFAOYSA-N
XLogP4.42
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid
CID 142247418
2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid
CID 10173007
sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid
CID 159926599
4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide
CID 10151002
1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11234584
6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;ethanamine;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;oxolane
CID 161353116
3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid
CID 10288584
1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
CID 11441945
6-butoxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;tert-butyl 2-[2-(formamidomethyl)phenyl]acetate;ethane
CID 142247338
4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid
CID 11785202
2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid
CID 59833666
1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11408326

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate?
The IUPAC name of ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate (CID 10288260) is ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate.
What is the SMILES notation for ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate?
The canonical SMILES for ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate is CCCc1c(OCCCC(=O)NCCCC(=O)OCC)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate?
The InChIKey is OKCSCKKUJBBDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O5/c1-3-7-14-16(11-10-15-19(14)31-26-20(15)21(22,23)24)30-13-6-8-17(27)25-12-5-9-18(28)29-4-2/h10-11H,3-9,12-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate?
ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate has a molecular weight of 444.45 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate is sourced from PubChem (CID 10288260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).