2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid

C25H28F3NO4 — CID 10161854

IUPAC2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H28F3NO4/c1-5-7-17-13-19-22(33-29-23(19)25(26,27)28)18(8-6-2)20(17)32-21(24(30)31)16-11-9-15(10-12-16)14(3)4/h9-14,21H,5-8H2,1-4H3,(H,30,31)
InChIKeyQMKXLHIRXIYHRA-UHFFFAOYSA-N
MW463.50 g/mol
LogP7.08
Rot. Bonds9

About 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid

2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid (PubChem CID 10161854) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid
PubChem CID10161854
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H28F3NO4/c1-5-7-17-13-19-22(33-29-23(19)25(26,27)28)18(8-6-2)20(17)32-21(24(30)31)16-11-9-15(10-12-16)14(3)4/h9-14,21H,5-8H2,1-4H3,(H,30,31)
InChIKeyQMKXLHIRXIYHRA-UHFFFAOYSA-N
XLogP7.08
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid with MolForge

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Related Compounds

2-[(1S)-5-{3-[(3-methyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 9910188
2-[(1S)-5-{3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776381
2-[(1S)-5-{3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776382
(3-{4-[(3-Phenyl-7-propyl-1,2-benzisoxazol-6-yl)oxy]butoxy}phenyl)acetic acid
CID 11753952
Brocrinat
CID 51603
2-[(1S)-5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776380
4-Ethyl-5-methoxy-2-[4-phenyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
CID 1402231
2-[4-Benzo[d]furan-2-yl-3-(trifluoromethyl)isoxazol-5-yl]-5-methoxyphenol
CID 1183154
2-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-propionic acid
CID 9924989
{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-acetic acid
CID 10004390
(E)-3-[3-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[d]isoxazol-5-yl]-but-2-enoic acid
CID 10158313
(5-Chloro-3-ethyl-7-propyl-benzo[d]isoxazol-6-yloxy)-phenyl-acetic acid
CID 10177377

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid?
The IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid (CID 10161854) is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid.
What is the SMILES notation for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid?
The canonical SMILES for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid?
The InChIKey is QMKXLHIRXIYHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-5-7-17-13-19-22(33-29-23(19)25(26,27)28)18(8-6-2)20(17)32-21(24(30)31)16-11-9-15(10-12-16)14(3)4/h9-14,21H,5-8H2,1-4H3,(H,30,31).
What are the key properties of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid?
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid has a molecular weight of 463.50 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-propan-2-ylphenyl)acetic acid is sourced from PubChem (CID 10161854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).