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

C25H28F3NO4 — CID 90763901

IUPAC2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1Oc1cc(C(C)C)ccc1CC(=O)O
InChIInChI=1S/C25H28F3NO4/c1-5-7-17-11-19-23(33-29-24(19)25(26,27)28)18(8-6-2)22(17)32-20-12-15(14(3)4)9-10-16(20)13-21(30)31/h9-12,14H,5-8,13H2,1-4H3,(H,30,31)
InChIKeyDJTTVRBNOGUFBC-UHFFFAOYSA-N
MW463.50 g/mol
LogP7.29
Rot. Bonds9

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

2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid (PubChem CID 90763901) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid
PubChem CID90763901
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1Oc1cc(C(C)C)ccc1CC(=O)O
InChIInChI=1S/C25H28F3NO4/c1-5-7-17-11-19-23(33-29-24(19)25(26,27)28)18(8-6-2)22(17)32-20-12-15(14(3)4)9-10-16(20)13-21(30)31/h9-12,14H,5-8,13H2,1-4H3,(H,30,31)
InChIKeyDJTTVRBNOGUFBC-UHFFFAOYSA-N
XLogP7.29
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 ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid?
The IUPAC name of 2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid (CID 90763901) is 2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1Oc1cc(C(C)C)ccc1CC(=O)O.
What is the InChIKey of 2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid?
The InChIKey is DJTTVRBNOGUFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-5-7-17-11-19-23(33-29-24(19)25(26,27)28)18(8-6-2)22(17)32-20-12-15(14(3)4)9-10-16(20)13-21(30)31/h9-12,14H,5-8,13H2,1-4H3,(H,30,31).
What are the key properties of 2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid?
2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid has a molecular weight of 463.50 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 90763901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).