[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate

C22H21FO5 — CID 7680867

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H21FO5/c1-4-13-27-19-11-5-16(14-20(19)26-3)6-12-21(24)28-15(2)22(25)17-7-9-18(23)10-8-17/h4-12,14-15H,1,13H2,2-3H3/b12-6+/t15-/m0/s1
InChIKeyJXFJHXPEONUMDJ-MFMIUCCHSA-N
MW384.40 g/mol
LogP4.23
Rot. Bonds9

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 7680867) has the molecular formula C22H21FO5 and a molecular weight of 384.40 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID7680867
Molecular FormulaC22H21FO5
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H21FO5/c1-4-13-27-19-11-5-16(14-20(19)26-3)6-12-21(24)28-15(2)22(25)17-7-9-18(23)10-8-17/h4-12,14-15H,1,13H2,2-3H3/b12-6+/t15-/m0/s1
InChIKeyJXFJHXPEONUMDJ-MFMIUCCHSA-N
XLogP4.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680868
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18287145
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680858
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7669013
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253548
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2589897
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8952369
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7538652
[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663464
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9391714
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790742
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680810

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate (CID 7680867) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is JXFJHXPEONUMDJ-MFMIUCCHSA-N. The full InChI is InChI=1S/C22H21FO5/c1-4-13-27-19-11-5-16(14-20(19)26-3)6-12-21(24)28-15(2)22(25)17-7-9-18(23)10-8-17/h4-12,14-15H,1,13H2,2-3H3/b12-6+/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 384.40 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7680867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).