4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid

C25H19F3N4O5 — CID 155545570

IUPAC4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C25H19F3N4O5/c1-15(22(33)14-32-30-23(29-31-32)16-2-4-17(5-3-16)24(34)35)36-19-10-12-21(13-11-19)37-20-8-6-18(7-9-20)25(26,27)28/h2-13,15H,14H2,1H3,(H,34,35)
InChIKeyAOTCZRBBVXLRAB-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.89
Rot. Bonds9

About 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid

4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid (PubChem CID 155545570) has the molecular formula C25H19F3N4O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid
PubChem CID155545570
Molecular FormulaC25H19F3N4O5
Molecular Weight512.44 g/mol
Exact Mass512.13
IUPAC Name4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C25H19F3N4O5/c1-15(22(33)14-32-30-23(29-31-32)16-2-4-17(5-3-16)24(34)35)36-19-10-12-21(13-11-19)37-20-8-6-18(7-9-20)25(26,27)28/h2-13,15H,14H2,1H3,(H,34,35)
InChIKeyAOTCZRBBVXLRAB-UHFFFAOYSA-N
XLogP4.89
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic 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 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid (CID 155545570) is 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid?
The InChIKey is AOTCZRBBVXLRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O5/c1-15(22(33)14-32-30-23(29-31-32)16-2-4-17(5-3-16)24(34)35)36-19-10-12-21(13-11-19)37-20-8-6-18(7-9-20)25(26,27)28/h2-13,15H,14H2,1H3,(H,34,35).
What are the key properties of 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid?
4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid has a molecular weight of 512.44 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid is sourced from PubChem (CID 155545570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).