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

C21H20F3N3O4 — CID 66873924

IUPAC3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(OC)c(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C21H20F3N3O4/c1-12(2)20(29)31-8-4-5-13-9-17(19(28)18(10-13)30-3)27-25-15-7-6-14(21(22,23)24)11-16(15)26-27/h6-7,9-11,28H,1,4-5,8H2,2-3H3
InChIKeyUUVJVPKLKXLYPK-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.21
Rot. Bonds7

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

3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 66873924) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is 3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID66873924
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(OC)c(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C21H20F3N3O4/c1-12(2)20(29)31-8-4-5-13-9-17(19(28)18(10-13)30-3)27-25-15-7-6-14(21(22,23)24)11-16(15)26-27/h6-7,9-11,28H,1,4-5,8H2,2-3H3
InChIKeyUUVJVPKLKXLYPK-UHFFFAOYSA-N
XLogP4.21
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-Propenoic acid, 2-methyl-, 2-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl ester
CID 726893
2-[3-(Benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 67703333
4-Ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one
CID 18426413
3-[4-Hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate
CID 22034026
3-[4-Hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
CID 22034038
2-hydroxy-5-methoxy-3-(5-(trifluoromethyl)-2H-benzo[d][1,2,3]triazol-2-yl)benzyl methacrylate
CID 59317397
3-(5-fluoro-2H-benzo[d][1,2,3]triazol-2-yl)-2-hydroxy-5-methoxybenzyl methacrylate
CID 59317400
2-Methoxy-4-prop-2-enyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 66874045
3-[4-Hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl but-2-enoate
CID 68851760
[5-Tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid
CID 69100900
[2-[4-Hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate
CID 69135027
2-[4-Hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]ethyl but-2-enoate
CID 70161281

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate (CID 66873924) is 3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(OC)c(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1.
What is the InChIKey of 3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is UUVJVPKLKXLYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-12(2)20(29)31-8-4-5-13-9-17(19(28)18(10-13)30-3)27-25-15-7-6-14(21(22,23)24)11-16(15)26-27/h6-7,9-11,28H,1,4-5,8H2,2-3H3.
What are the key properties of 3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 435.40 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 66873924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).