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

C19H17FO4 — CID 8609138

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2cccc(C)c2)cc1F
InChIInChI=1S/C19H17FO4/c1-13-4-3-5-14(10-13)6-9-19(22)24-12-17(21)15-7-8-18(23-2)16(20)11-15/h3-11H,12H2,1-2H3/b9-6+
InChIKeySYSSLQICQGFPQJ-RMKNXTFCSA-N
MW328.34 g/mol
LogP3.58
Rot. Bonds6

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

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 8609138) has the molecular formula C19H17FO4 and a molecular weight of 328.34 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID8609138
Molecular FormulaC19H17FO4
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2cccc(C)c2)cc1F
InChIInChI=1S/C19H17FO4/c1-13-4-3-5-14(10-13)6-9-19(22)24-12-17(21)15-7-8-18(23-2)16(20)11-15/h3-11H,12H2,1-2H3/b9-6+
InChIKeySYSSLQICQGFPQJ-RMKNXTFCSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)prop-2-enoate
CID 7542809
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8587313
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7628193
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736484
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7550629
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882514
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8608875
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549383
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607124
1-(3-fluoro-4-methoxyphenyl)-2-(3-methylphenyl)ethanone
CID 62389398
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8002802
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861134

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 8609138) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2cccc(C)c2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is SYSSLQICQGFPQJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17FO4/c1-13-4-3-5-14(10-13)6-9-19(22)24-12-17(21)15-7-8-18(23-2)16(20)11-15/h3-11H,12H2,1-2H3/b9-6+.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 328.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8609138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).