ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate

C12H13FO3 — CID 76832046

IUPACethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(F)c(O)cc1C
InChIInChI=1S/C12H13FO3/c1-3-16-12(15)5-4-9-7-10(13)11(14)6-8(9)2/h4-7,14H,3H2,1-2H3
InChIKeyHBFMXNSSJBPABI-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.42
Rot. Bonds3

About ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate

ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate (PubChem CID 76832046) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
PubChem CID76832046
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Nameethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(F)c(O)cc1C
InChIInChI=1S/C12H13FO3/c1-3-16-12(15)5-4-9-7-10(13)11(14)6-8(9)2/h4-7,14H,3H2,1-2H3
InChIKeyHBFMXNSSJBPABI-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate
CID 118188873
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate (CID 76832046) is ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(F)c(O)cc1C.
What is the InChIKey of ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate?
The InChIKey is HBFMXNSSJBPABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-3-16-12(15)5-4-9-7-10(13)11(14)6-8(9)2/h4-7,14H,3H2,1-2H3.
What are the key properties of ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate?
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate has a molecular weight of 224.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 76832046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).