[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

C17H15FO4S — CID 8608875

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccc(C)s2)cc1F
InChIInChI=1S/C17H15FO4S/c1-11-3-5-13(23-11)6-8-17(20)22-10-15(19)12-4-7-16(21-2)14(18)9-12/h3-9H,10H2,1-2H3/b8-6+
InChIKeyKUQZAKIBDMAIQZ-SOFGYWHQSA-N
MW334.37 g/mol
LogP3.64
Rot. Bonds6

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8608875) has the molecular formula C17H15FO4S and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID8608875
Molecular FormulaC17H15FO4S
Molecular Weight334.37 g/mol
Exact Mass334.07
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccc(C)s2)cc1F
InChIInChI=1S/C17H15FO4S/c1-11-3-5-13(23-11)6-8-17(20)22-10-15(19)12-4-7-16(21-2)14(18)9-12/h3-9H,10H2,1-2H3/b8-6+
InChIKeyKUQZAKIBDMAIQZ-SOFGYWHQSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.64
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-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8609138
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607124
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8587313
[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-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8002802
[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-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549383
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001509
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8506078

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (CID 8608875) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2ccc(C)s2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is KUQZAKIBDMAIQZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H15FO4S/c1-11-3-5-13(23-11)6-8-17(20)22-10-15(19)12-4-7-16(21-2)14(18)9-12/h3-9H,10H2,1-2H3/b8-6+.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8608875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).