ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate

C12H13FO3 — CID 10537093

IUPACethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)ccc1OC
InChIInChI=1S/C12H13FO3/c1-3-16-12(14)7-4-9-8-10(13)5-6-11(9)15-2/h4-8H,3H2,1-2H3/b7-4+
InChIKeyIRDMDOBNRAOICM-QPJJXVBHSA-N
MW224.23 g/mol
LogP2.41
Rot. Bonds4

About ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate

ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate (PubChem CID 10537093) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
PubChem CID10537093
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Nameethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)ccc1OC
InChIInChI=1S/C12H13FO3/c1-3-16-12(14)7-4-9-8-10(13)5-6-11(9)15-2/h4-8H,3H2,1-2H3/b7-4+
InChIKeyIRDMDOBNRAOICM-QPJJXVBHSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
ethyl (E)-3-(2-ethyl-3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 58566362
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl (E)-3-[4-[(5-fluoro-2-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 31146550

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate (CID 10537093) is ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1cc(F)ccc1OC.
What is the InChIKey of ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate?
The InChIKey is IRDMDOBNRAOICM-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13FO3/c1-3-16-12(14)7-4-9-8-10(13)5-6-11(9)15-2/h4-8H,3H2,1-2H3/b7-4+.
What are the key properties of ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate?
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate has a molecular weight of 224.23 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 10537093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).