[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

C22H23FO5 — CID 7790742

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(F)cc2)ccc1OCC(C)C
InChIInChI=1S/C22H23FO5/c1-15(2)13-27-20-10-4-16(12-21(20)26-3)5-11-22(25)28-14-19(24)17-6-8-18(23)9-7-17/h4-12,15H,13-14H2,1-3H3/b11-5+
InChIKeyKJMNRPUCLRUGTO-VZUCSPMQSA-N
MW386.42 g/mol
LogP4.31
Rot. Bonds9

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

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (PubChem CID 7790742) has the molecular formula C22H23FO5 and a molecular weight of 386.42 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
PubChem CID7790742
Molecular FormulaC22H23FO5
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(F)cc2)ccc1OCC(C)C
InChIInChI=1S/C22H23FO5/c1-15(2)13-27-20-10-4-16(12-21(20)26-3)5-11-22(25)28-14-19(24)17-6-8-18(23)9-7-17/h4-12,15H,13-14H2,1-3H3/b11-5+
InChIKeyKJMNRPUCLRUGTO-VZUCSPMQSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726693
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
(Z)-2-(4-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 83952582
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549383
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18287145
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8609138
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680868
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680867
(2-cyanophenyl)methyl (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8887629
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7550629

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (CID 7790742) is [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)c2ccc(F)cc2)ccc1OCC(C)C.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The InChIKey is KJMNRPUCLRUGTO-VZUCSPMQSA-N. The full InChI is InChI=1S/C22H23FO5/c1-15(2)13-27-20-10-4-16(12-21(20)26-3)5-11-22(25)28-14-19(24)17-6-8-18(23)9-7-17/h4-12,15H,13-14H2,1-3H3/b11-5+.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate has a molecular weight of 386.42 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 7790742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).