4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine

C21H17F3N2O3 — CID 67655849

IUPAC4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine
SMILESC=CCOc1ccc(Oc2ccncn2)c(OCc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C21H17F3N2O3/c1-2-12-27-16-8-9-17(29-18-10-11-25-14-26-18)20(19(16)21(22,23)24)28-13-15-6-4-3-5-7-15/h2-11,14H,1,12-13H2
InChIKeyGWKSJBKTMKIFEW-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.43
Rot. Bonds8

About 4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine

4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 67655849) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID67655849
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine
SMILESC=CCOc1ccc(Oc2ccncn2)c(OCc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C21H17F3N2O3/c1-2-12-27-16-8-9-17(29-18-10-11-25-14-26-18)20(19(16)21(22,23)24)28-13-15-6-4-3-5-7-15/h2-11,14H,1,12-13H2
InChIKeyGWKSJBKTMKIFEW-UHFFFAOYSA-N
XLogP5.43
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine (CID 67655849) is 4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine is C=CCOc1ccc(Oc2ccncn2)c(OCc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is GWKSJBKTMKIFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-2-12-27-16-8-9-17(29-18-10-11-25-14-26-18)20(19(16)21(22,23)24)28-13-15-6-4-3-5-7-15/h2-11,14H,1,12-13H2.
What are the key properties of 4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine?
4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 402.37 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 67655849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).