ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate

C19H23FO3 — CID 11130944

IUPACethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate
SMILESCCOC(=O)C(C/C(F)=C(/C)c1ccccc1)C(=O)C1(C)CC1
InChIInChI=1S/C19H23FO3/c1-4-23-18(22)15(17(21)19(3)10-11-19)12-16(20)13(2)14-8-6-5-7-9-14/h5-9,15H,4,10-12H2,1-3H3/b16-13+
InChIKeyMEGXZPJGYULNQC-DTQAZKPQSA-N
MW318.39 g/mol
LogP4.33
Rot. Bonds7

About ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate

ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate (PubChem CID 11130944) has the molecular formula C19H23FO3 and a molecular weight of 318.39 g/mol. Its IUPAC name is ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate
PubChem CID11130944
Molecular FormulaC19H23FO3
Molecular Weight318.39 g/mol
Exact Mass318.16
IUPAC Nameethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate
SMILESCCOC(=O)C(C/C(F)=C(/C)c1ccccc1)C(=O)C1(C)CC1
InChIInChI=1S/C19H23FO3/c1-4-23-18(22)15(17(21)19(3)10-11-19)12-16(20)13(2)14-8-6-5-7-9-14/h5-9,15H,4,10-12H2,1-3H3/b16-13+
InChIKeyMEGXZPJGYULNQC-DTQAZKPQSA-N
XLogP4.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate?
The IUPAC name of ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate (CID 11130944) is ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate.
What is the SMILES notation for ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate?
The canonical SMILES for ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate is CCOC(=O)C(C/C(F)=C(/C)c1ccccc1)C(=O)C1(C)CC1.
What is the InChIKey of ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate?
The InChIKey is MEGXZPJGYULNQC-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H23FO3/c1-4-23-18(22)15(17(21)19(3)10-11-19)12-16(20)13(2)14-8-6-5-7-9-14/h5-9,15H,4,10-12H2,1-3H3/b16-13+.
What are the key properties of ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate?
ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate has a molecular weight of 318.39 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate is sourced from PubChem (CID 11130944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).