3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate

C20H18F3N3O3 — CID 68851760

IUPAC3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C20H18F3N3O3/c1-2-4-19(28)29-10-3-5-13-6-9-18(27)17(11-13)26-24-15-8-7-14(20(21,22)23)12-16(15)25-26/h2,4,6-9,11-12,27H,3,5,10H2,1H3
InChIKeyDATFMVQCDYOCKY-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.20
Rot. Bonds6

About 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate

3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate (PubChem CID 68851760) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate.

Molecular Properties

Compound Name3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate
PubChem CID68851760
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C20H18F3N3O3/c1-2-4-19(28)29-10-3-5-13-6-9-18(27)17(11-13)26-24-15-8-7-14(20(21,22)23)12-16(15)25-26/h2,4,6-9,11-12,27H,3,5,10H2,1H3
InChIKeyDATFMVQCDYOCKY-UHFFFAOYSA-N
XLogP4.20
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Drometrizole
CID 17113
Octrizole
CID 62485
2-Propenoic acid, 2-methyl-, 2-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl ester
CID 726893
Benzeneethanol, 3-(2H-benzotriazol-2-yl)-4-hydroxy-
CID 688251
2-(3'-tert-Butyl-2'-hydroxy-5'-(2-methoxycarbonylethyl)phenyl)benzotriazole
CID 93481
Benzenepropanoic acid, 3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, 1,1'-(1,6-hexanediyl) ester
CID 3086183
Phenol, 2-(2H-benzotriazol-2-yl)-4-dodecyl-
CID 76594
Octyl 3-(3-(2H-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl)propanoate
CID 9868461
2-[3-(Benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 67703333
2-(2'-Hydroxy-5'-octylphenyl)-benzotriazole
CID 11500765
2-(2'-Hydroxy-5'-ethylphenyl)benzotriazole
CID 15399049
2-(Benzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol
CID 13580833

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate?
The IUPAC name of 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate (CID 68851760) is 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate.
What is the SMILES notation for 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate?
The canonical SMILES for 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate is CC=CC(=O)OCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1.
What is the InChIKey of 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate?
The InChIKey is DATFMVQCDYOCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-2-4-19(28)29-10-3-5-13-6-9-18(27)17(11-13)26-24-15-8-7-14(20(21,22)23)12-16(15)25-26/h2,4,6-9,11-12,27H,3,5,10H2,1H3.
What are the key properties of 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate?
3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate has a molecular weight of 405.38 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate is sourced from PubChem (CID 68851760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).