[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate

C21H19F3N2O4 — CID 86885631

IUPAC[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCc2nccn2CC(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C21H19F3N2O4/c1-28-18-11-16(7-8-17(18)29-12-15-5-3-2-4-6-15)20(27)30-13-19-25-9-10-26(19)14-21(22,23)24/h2-11H,12-14H2,1H3
InChIKeyQALWCRQNJNTLTA-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.39
Rot. Bonds8

About [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate

[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 86885631) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
PubChem CID86885631
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCc2nccn2CC(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C21H19F3N2O4/c1-28-18-11-16(7-8-17(18)29-12-15-5-3-2-4-6-15)20(27)30-13-19-25-9-10-26(19)14-21(22,23)24/h2-11H,12-14H2,1H3
InChIKeyQALWCRQNJNTLTA-UHFFFAOYSA-N
XLogP4.39
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate (CID 86885631) is [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OCc2nccn2CC(F)(F)F)ccc1OCc1ccccc1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is QALWCRQNJNTLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-28-18-11-16(7-8-17(18)29-12-15-5-3-2-4-6-15)20(27)30-13-19-25-9-10-26(19)14-21(22,23)24/h2-11H,12-14H2,1H3.
What are the key properties of [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate?
[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 420.39 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 86885631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).