2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid

C20H19F3N2O4 — CID 66940365

IUPAC2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc(-c2ccc3nonc3c2)c(OCC(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-11(2)7-15(19(26)27)13-3-5-14(18(9-13)28-10-20(21,22)23)12-4-6-16-17(8-12)25-29-24-16/h3-6,8-9,11,15H,7,10H2,1-2H3,(H,26,27)
InChIKeyWTZHGVZJQMSWPP-UHFFFAOYSA-N
MW408.38 g/mol
LogP5.05
Rot. Bonds7

About 2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid

2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid (PubChem CID 66940365) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
PubChem CID66940365
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc(-c2ccc3nonc3c2)c(OCC(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-11(2)7-15(19(26)27)13-3-5-14(18(9-13)28-10-20(21,22)23)12-4-6-16-17(8-12)25-29-24-16/h3-6,8-9,11,15H,7,10H2,1-2H3,(H,26,27)
InChIKeyWTZHGVZJQMSWPP-UHFFFAOYSA-N
XLogP5.05
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid (CID 66940365) is 2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1ccc(-c2ccc3nonc3c2)c(OCC(F)(F)F)c1.
What is the InChIKey of 2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid?
The InChIKey is WTZHGVZJQMSWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-11(2)7-15(19(26)27)13-3-5-14(18(9-13)28-10-20(21,22)23)12-4-6-16-17(8-12)25-29-24-16/h3-6,8-9,11,15H,7,10H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid?
2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid has a molecular weight of 408.38 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 66940365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).