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

C20H18F3N3O3 — CID 22034038

IUPAC3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C20H18F3N3O3/c1-12(2)19(28)29-9-3-4-13-5-8-18(27)17(10-13)26-24-15-7-6-14(20(21,22)23)11-16(15)25-26/h5-8,10-11,27H,1,3-4,9H2,2H3
InChIKeyVLZRPBFWPDEATD-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.20
Rot. Bonds6

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

3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 22034038) 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 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID22034038
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C20H18F3N3O3/c1-12(2)19(28)29-9-3-4-13-5-8-18(27)17(10-13)26-24-15-7-6-14(20(21,22)23)11-16(15)25-26/h5-8,10-11,27H,1,3-4,9H2,2H3
InChIKeyVLZRPBFWPDEATD-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'}

Analyze 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate 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 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate (CID 22034038) is 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=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 2-methylprop-2-enoate?
The InChIKey is VLZRPBFWPDEATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-12(2)19(28)29-9-3-4-13-5-8-18(27)17(10-13)26-24-15-7-6-14(20(21,22)23)11-16(15)25-26/h5-8,10-11,27H,1,3-4,9H2,2H3.
What are the key properties of 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-2-enoate?
3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl 2-methylprop-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 2-methylprop-2-enoate is sourced from PubChem (CID 22034038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).