methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate

C19H19F3N2O3 — CID 144872672

IUPACmethyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate
SMILESC=C(/C=C(\C)C(=O)OC)c1nc(COCc2ccccc2)[nH]c1C(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c1-12(9-13(2)18(25)26-3)16-17(19(20,21)22)24-15(23-16)11-27-10-14-7-5-4-6-8-14/h4-9H,1,10-11H2,2-3H3,(H,23,24)/b13-9+
InChIKeyKAIPYDIIGGZNOD-UKTHLTGXSA-N
MW380.37 g/mol
LogP4.28
Rot. Bonds7

About methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate

methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate (PubChem CID 144872672) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate
PubChem CID144872672
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Namemethyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate
SMILESC=C(/C=C(\C)C(=O)OC)c1nc(COCc2ccccc2)[nH]c1C(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c1-12(9-13(2)18(25)26-3)16-17(19(20,21)22)24-15(23-16)11-27-10-14-7-5-4-6-8-14/h4-9H,1,10-11H2,2-3H3,(H,23,24)/b13-9+
InChIKeyKAIPYDIIGGZNOD-UKTHLTGXSA-N
XLogP4.28
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate (CID 144872672) is methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate is C=C(/C=C(\C)C(=O)OC)c1nc(COCc2ccccc2)[nH]c1C(F)(F)F.
What is the InChIKey of methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate?
The InChIKey is KAIPYDIIGGZNOD-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-12(9-13(2)18(25)26-3)16-17(19(20,21)22)24-15(23-16)11-27-10-14-7-5-4-6-8-14/h4-9H,1,10-11H2,2-3H3,(H,23,24)/b13-9+.
What are the key properties of methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate?
methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate has a molecular weight of 380.37 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methyl-4-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-imidazol-4-yl]penta-2,4-dienoate is sourced from PubChem (CID 144872672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).