[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

C23H25FO6 — CID 7549383

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(OC)c(F)c2)cc1OCC
InChIInChI=1S/C23H25FO6/c1-4-12-29-21-9-6-16(13-22(21)28-5-2)7-11-23(26)30-15-19(25)17-8-10-20(27-3)18(24)14-17/h6-11,13-14H,4-5,12,15H2,1-3H3/b11-7+
InChIKeyPGXRPFQPXMRPTN-YRNVUSSQSA-N
MW416.45 g/mol
LogP4.46
Rot. Bonds11

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 7549383) has the molecular formula C23H25FO6 and a molecular weight of 416.45 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID7549383
Molecular FormulaC23H25FO6
Molecular Weight416.45 g/mol
Exact Mass416.16
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(OC)c(F)c2)cc1OCC
InChIInChI=1S/C23H25FO6/c1-4-12-29-21-9-6-16(13-22(21)28-5-2)7-11-23(26)30-15-19(25)17-8-10-20(27-3)18(24)14-17/h6-11,13-14H,4-5,12,15H2,1-3H3/b11-7+
InChIKeyPGXRPFQPXMRPTN-YRNVUSSQSA-N
XLogP4.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.46
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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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7550629
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607124
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 30782197
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 27197789
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8609138
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8587313
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8848979
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7432330
1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790742
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683916
[2-(4-cyclohexylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253502

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (CID 7549383) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(OC)c(F)c2)cc1OCC.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is PGXRPFQPXMRPTN-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H25FO6/c1-4-12-29-21-9-6-16(13-22(21)28-5-2)7-11-23(26)30-15-19(25)17-8-10-20(27-3)18(24)14-17/h6-11,13-14H,4-5,12,15H2,1-3H3/b11-7+.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 416.45 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7549383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).