4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol

C20H18F3N3O4 — CID 91376127

IUPAC4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
SMILESC=C(C)C1OC1OCc1cc(OC)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C20H18F3N3O4/c1-10(2)18-19(30-18)29-9-11-6-13(28-3)8-16(17(11)27)26-24-14-5-4-12(20(21,22)23)7-15(14)25-26/h4-8,18-19,27H,1,9H2,2-3H3
InChIKeyJJRZRWAQGIEDNV-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.97
Rot. Bonds6

About 4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol

4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol (PubChem CID 91376127) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
PubChem CID91376127
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
SMILESC=C(C)C1OC1OCc1cc(OC)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C20H18F3N3O4/c1-10(2)18-19(30-18)29-9-11-6-13(28-3)8-16(17(11)27)26-24-14-5-4-12(20(21,22)23)7-15(14)25-26/h4-8,18-19,27H,1,9H2,2-3H3
InChIKeyJJRZRWAQGIEDNV-UHFFFAOYSA-N
XLogP3.97
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The IUPAC name of 4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol (CID 91376127) is 4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol.
What is the SMILES notation for 4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The canonical SMILES for 4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol is C=C(C)C1OC1OCc1cc(OC)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O.
What is the InChIKey of 4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The InChIKey is JJRZRWAQGIEDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-10(2)18-19(30-18)29-9-11-6-13(28-3)8-16(17(11)27)26-24-14-5-4-12(20(21,22)23)7-15(14)25-26/h4-8,18-19,27H,1,9H2,2-3H3.
What are the key properties of 4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol has a molecular weight of 421.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3-prop-1-en-2-yloxiran-2-yl)oxymethyl]-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol is sourced from PubChem (CID 91376127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).