ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate

C15H17FO3 — CID 57329845

IUPACethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate
SMILESCCOC(=O)/C(=C\C(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H17FO3/c1-4-19-15(18)13(9-10(2)3)14(17)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3/b13-9-
InChIKeyXBTQTNNDCGUMKC-LCYFTJDESA-N
MW264.30 g/mol
LogP3.15
Rot. Bonds5

About ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate

ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate (PubChem CID 57329845) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate
PubChem CID57329845
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Nameethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate
SMILESCCOC(=O)/C(=C\C(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H17FO3/c1-4-19-15(18)13(9-10(2)3)14(17)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3/b13-9-
InChIKeyXBTQTNNDCGUMKC-LCYFTJDESA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
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CID 3034576
ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
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ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
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ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
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ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate
CID 19983608
ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate
CID 156543047

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate?
The IUPAC name of ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate (CID 57329845) is ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate?
The canonical SMILES for ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate is CCOC(=O)/C(=C\C(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate?
The InChIKey is XBTQTNNDCGUMKC-LCYFTJDESA-N. The full InChI is InChI=1S/C15H17FO3/c1-4-19-15(18)13(9-10(2)3)14(17)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3/b13-9-.
What are the key properties of ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate?
ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate has a molecular weight of 264.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate is sourced from PubChem (CID 57329845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).