[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate

C22H19FN2O4 — CID 86615140

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H19FN2O4/c1-15-12-25(14-24-15)19-9-3-16(11-21(19)28-2)4-10-22(27)29-13-20(26)17-5-7-18(23)8-6-17/h3-12,14H,13H2,1-2H3/b10-4+
InChIKeyPESYJEPSXCHXBK-ONNFQVAWSA-N
MW394.40 g/mol
LogP3.77
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate (PubChem CID 86615140) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate
PubChem CID86615140
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H19FN2O4/c1-15-12-25(14-24-15)19-9-3-16(11-21(19)28-2)4-10-22(27)29-13-20(26)17-5-7-18(23)8-6-17/h3-12,14H,13H2,1-2H3/b10-4+
InChIKeyPESYJEPSXCHXBK-ONNFQVAWSA-N
XLogP3.77
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate (CID 86615140) is [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate?
The InChIKey is PESYJEPSXCHXBK-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H19FN2O4/c1-15-12-25(14-24-15)19-9-3-16(11-21(19)28-2)4-10-22(27)29-13-20(26)17-5-7-18(23)8-6-17/h3-12,14H,13H2,1-2H3/b10-4+.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate?
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate has a molecular weight of 394.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 86615140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).