2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid

C23H18F3N3O3 — CID 23540613

IUPAC2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(OC(C)(C(=O)O)c2ccc(C(F)(F)F)cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C23H18F3N3O3/c1-14-7-12-20(19(13-14)29-27-17-5-3-4-6-18(17)28-29)32-22(2,21(30)31)15-8-10-16(11-9-15)23(24,25)26/h3-13H,1-2H3,(H,30,31)
InChIKeyIWZBNWNRCFRTSK-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.13
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid

2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 23540613) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID23540613
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(OC(C)(C(=O)O)c2ccc(C(F)(F)F)cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C23H18F3N3O3/c1-14-7-12-20(19(13-14)29-27-17-5-3-4-6-18(17)28-29)32-22(2,21(30)31)15-8-10-16(11-9-15)23(24,25)26/h3-13H,1-2H3,(H,30,31)
InChIKeyIWZBNWNRCFRTSK-UHFFFAOYSA-N
XLogP5.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl phenoxyacetate
CID 1217265
o-Tolyloxy-acetic acid 2-benzotriazol-2-yl-4-methyl-phenyl ester
CID 1548530
[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]acetic acid
CID 675533
methyl [2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]acetate
CID 1506416
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl benzoate
CID 765178
2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-methylphenyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91694321
2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-methylphenyl 2,2,2-trifluoroacetate
CID 91738689
2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-methylphenyl 2,2,3,3,3-pentafluoropropanoate
CID 91744126
2-[4-[3-[2-(Benzotriazol-2-yl)-4-fluorophenoxy]propoxy]phenyl]acetic acid
CID 11517395
2-[2-(Benzotriazol-2-yl)-4-bromophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540568
2-[2-(Benzotriazol-2-yl)-4-bromophenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 23540575
2-[2-(Benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540579

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid (CID 23540613) is 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid is Cc1ccc(OC(C)(C(=O)O)c2ccc(C(F)(F)F)cc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is IWZBNWNRCFRTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-14-7-12-20(19(13-14)29-27-17-5-3-4-6-18(17)28-29)32-22(2,21(30)31)15-8-10-16(11-9-15)23(24,25)26/h3-13H,1-2H3,(H,30,31).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid?
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 441.41 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 23540613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).