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

C19H16F3N3O3 — CID 22034026

IUPAC3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C19H16F3N3O3/c1-2-18(27)28-9-3-4-12-5-8-17(26)16(10-12)25-23-14-7-6-13(19(20,21)22)11-15(14)24-25/h2,5-8,10-11,26H,1,3-4,9H2
InChIKeyJMKCXYQPSPGNEB-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.81
Rot. Bonds6

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

3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate (PubChem CID 22034026) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate
PubChem CID22034026
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C19H16F3N3O3/c1-2-18(27)28-9-3-4-12-5-8-17(26)16(10-12)25-23-14-7-6-13(19(20,21)22)11-15(14)24-25/h2,5-8,10-11,26H,1,3-4,9H2
InChIKeyJMKCXYQPSPGNEB-UHFFFAOYSA-N
XLogP3.81
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate?
The IUPAC name of 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate (CID 22034026) is 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate is C=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 prop-2-enoate?
The InChIKey is JMKCXYQPSPGNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-2-18(27)28-9-3-4-12-5-8-17(26)16(10-12)25-23-14-7-6-13(19(20,21)22)11-15(14)24-25/h2,5-8,10-11,26H,1,3-4,9H2.
What are the key properties of 3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate?
3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate has a molecular weight of 391.35 g/mol, XLogP of 3.81, 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 prop-2-enoate is sourced from PubChem (CID 22034026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).