ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate

C16H15FO2 — CID 155933285

IUPACethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate
SMILESCCOC(=O)/C(=C(/F)C#CC1CC1)c1ccccc1
InChIInChI=1S/C16H15FO2/c1-2-19-16(18)15(13-6-4-3-5-7-13)14(17)11-10-12-8-9-12/h3-7,12H,2,8-9H2,1H3/b15-14+
InChIKeySJYHIEYGNAYUJW-CCEZHUSRSA-N
MW258.29 g/mol
LogP3.34
Rot. Bonds3

About ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate

ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate (PubChem CID 155933285) has the molecular formula C16H15FO2 and a molecular weight of 258.29 g/mol. Its IUPAC name is ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate
PubChem CID155933285
Molecular FormulaC16H15FO2
Molecular Weight258.29 g/mol
Exact Mass258.11
IUPAC Nameethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate
SMILESCCOC(=O)/C(=C(/F)C#CC1CC1)c1ccccc1
InChIInChI=1S/C16H15FO2/c1-2-19-16(18)15(13-6-4-3-5-7-13)14(17)11-10-12-8-9-12/h3-7,12H,2,8-9H2,1H3/b15-14+
InChIKeySJYHIEYGNAYUJW-CCEZHUSRSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate?
The IUPAC name of ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate (CID 155933285) is ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate is CCOC(=O)/C(=C(/F)C#CC1CC1)c1ccccc1.
What is the InChIKey of ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate?
The InChIKey is SJYHIEYGNAYUJW-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H15FO2/c1-2-19-16(18)15(13-6-4-3-5-7-13)14(17)11-10-12-8-9-12/h3-7,12H,2,8-9H2,1H3/b15-14+.
What are the key properties of ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate?
ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate has a molecular weight of 258.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate is sourced from PubChem (CID 155933285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).