3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid

C23H19F3N2O4 — CID 71173697

IUPAC3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid
SMILESC/N=N/c1cc(C(=O)O)ccc1Cc1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H19F3N2O4/c1-27-28-21-13-18(22(29)30)7-6-17(21)12-15-2-8-19(9-3-15)31-14-16-4-10-20(11-5-16)32-23(24,25)26/h2-11,13H,12,14H2,1H3,(H,29,30)/b28-27+
InChIKeyHUKWFSUGYMURQO-BYYHNAKLSA-N
MW444.41 g/mol
LogP6.17
Rot. Bonds8

About 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid

3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid (PubChem CID 71173697) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid
PubChem CID71173697
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid
SMILESC/N=N/c1cc(C(=O)O)ccc1Cc1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H19F3N2O4/c1-27-28-21-13-18(22(29)30)7-6-17(21)12-15-2-8-19(9-3-15)31-14-16-4-10-20(11-5-16)32-23(24,25)26/h2-11,13H,12,14H2,1H3,(H,29,30)/b28-27+
InChIKeyHUKWFSUGYMURQO-BYYHNAKLSA-N
XLogP6.17
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]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

Related Compounds

1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
[4-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methanol
CID 115969593
1-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 175625032
4-(phenoxymethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7957132
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
CID 115493805
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2,2,2-trifluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 176890348

Frequently Asked Questions

What is the IUPAC name of 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid?
The IUPAC name of 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid (CID 71173697) is 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid.
What is the SMILES notation for 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid?
The canonical SMILES for 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid is C/N=N/c1cc(C(=O)O)ccc1Cc1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid?
The InChIKey is HUKWFSUGYMURQO-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-27-28-21-13-18(22(29)30)7-6-17(21)12-15-2-8-19(9-3-15)31-14-16-4-10-20(11-5-16)32-23(24,25)26/h2-11,13H,12,14H2,1H3,(H,29,30)/b28-27+.
What are the key properties of 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid?
3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid has a molecular weight of 444.41 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methyldiazenyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]benzoic acid is sourced from PubChem (CID 71173697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).