ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate

C17H19FO3 — CID 86711706

IUPACethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#C/C(C)=C\CO)cc1F
InChIInChI=1S/C17H19FO3/c1-3-21-17(20)9-8-15-7-6-14(12-16(15)18)5-4-13(2)10-11-19/h6-7,10,12,19H,3,8-9,11H2,1-2H3/b13-10-
InChIKeyHTLNFRCMVXMGSG-RAXLEYEMSA-N
MW290.33 g/mol
LogP2.61
Rot. Bonds5

About ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate

ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate (PubChem CID 86711706) has the molecular formula C17H19FO3 and a molecular weight of 290.33 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate
PubChem CID86711706
Molecular FormulaC17H19FO3
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Nameethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#C/C(C)=C\CO)cc1F
InChIInChI=1S/C17H19FO3/c1-3-21-17(20)9-8-15-7-6-14(12-16(15)18)5-4-13(2)10-11-19/h6-7,10,12,19H,3,8-9,11H2,1-2H3/b13-10-
InChIKeyHTLNFRCMVXMGSG-RAXLEYEMSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate 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 3-(3-carbamoyl-2,4-difluorophenyl)propanoate
CID 142696968
3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid
CID 169487380
3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid
CID 66562392
ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471763
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
ethyl 3-(5-amino-2-hydroxyphenyl)propanoate
CID 3847295
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
[4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid
CID 169224007
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate (CID 86711706) is ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate is CCOC(=O)CCc1ccc(C#C/C(C)=C\CO)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate?
The InChIKey is HTLNFRCMVXMGSG-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H19FO3/c1-3-21-17(20)9-8-15-7-6-14(12-16(15)18)5-4-13(2)10-11-19/h6-7,10,12,19H,3,8-9,11H2,1-2H3/b13-10-.
What are the key properties of ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate has a molecular weight of 290.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]phenyl]propanoate is sourced from PubChem (CID 86711706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).