2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid

C26H26F3NO4S — CID 67117065

IUPAC2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid
SMILESCCC(Oc1cc2onc(CCc3sc4cc(C(F)(F)F)ccc4c3C(C)C)c2cc1C)C(=O)O
InChIInChI=1S/C26H26F3NO4S/c1-5-19(25(31)32)33-20-12-21-17(10-14(20)4)18(30-34-21)8-9-22-24(13(2)3)16-7-6-15(26(27,28)29)11-23(16)35-22/h6-7,10-13,19H,5,8-9H2,1-4H3,(H,31,32)
InChIKeyZQQBFVXZNDDXDY-UHFFFAOYSA-N
MW505.56 g/mol
LogP7.52
Rot. Bonds8

About 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid

2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid (PubChem CID 67117065) has the molecular formula C26H26F3NO4S and a molecular weight of 505.56 g/mol. Its IUPAC name is 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid
PubChem CID67117065
Molecular FormulaC26H26F3NO4S
Molecular Weight505.56 g/mol
Exact Mass505.15
IUPAC Name2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid
SMILESCCC(Oc1cc2onc(CCc3sc4cc(C(F)(F)F)ccc4c3C(C)C)c2cc1C)C(=O)O
InChIInChI=1S/C26H26F3NO4S/c1-5-19(25(31)32)33-20-12-21-17(10-14(20)4)18(30-34-21)8-9-22-24(13(2)3)16-7-6-15(26(27,28)29)11-23(16)35-22/h6-7,10-13,19H,5,8-9H2,1-4H3,(H,31,32)
InChIKeyZQQBFVXZNDDXDY-UHFFFAOYSA-N
XLogP7.52
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-propionic acid
CID 9924989
(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-(4-isopropyl-phenyl)-acetic acid
CID 10161854
(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-phenyl-acetic acid
CID 10202354
2-[3-[2-[4-Isopropyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]ethyl]-5-methyl-1,2-benzisoxazol-6-yloxy]-2-methylpropionic acid
CID 21928229
(S)-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-phenyl-acetic acid
CID 44337694
Fonadelpar
CID 9827461
(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-(4-trifluoromethyl-phenyl)-acetic acid
CID 44337688
Phenyl-(7-propyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-acetic acid
CID 44337693
(3-Ethyl-5,7-dipropyl-benzo[d]isoxazol-6-yloxy)-phenyl-acetic acid
CID 44338195
2-[3-[2-[4-Isopropyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]ethyl]-1,2-benzisoxazol-6-yloxy]-2-methylpropionic acid
CID 54582796
(R)-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-phenyl-acetic acid
CID 44337695
3-(2-Fluorophenyl)-5,6-dihydrofuro[3,2-f][1,2]benzoxazole-6-carboxylic acid
CID 13343683

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid?
The IUPAC name of 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid (CID 67117065) is 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid.
What is the SMILES notation for 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid?
The canonical SMILES for 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid is CCC(Oc1cc2onc(CCc3sc4cc(C(F)(F)F)ccc4c3C(C)C)c2cc1C)C(=O)O.
What is the InChIKey of 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid?
The InChIKey is ZQQBFVXZNDDXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4S/c1-5-19(25(31)32)33-20-12-21-17(10-14(20)4)18(30-34-21)8-9-22-24(13(2)3)16-7-6-15(26(27,28)29)11-23(16)35-22/h6-7,10-13,19H,5,8-9H2,1-4H3,(H,31,32).
What are the key properties of 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid?
2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid has a molecular weight of 505.56 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid is sourced from PubChem (CID 67117065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).