ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate

C19H17FO3 — CID 88774031

IUPACethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
SMILESCCOC(=O)/C(C)=C/C(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FO3/c1-3-23-19(22)13(2)12-18(21)16-6-4-14(5-7-16)15-8-10-17(20)11-9-15/h4-12H,3H2,1-2H3/b13-12+
InChIKeyPFKHLASCZAUOOL-OUKQBFOZSA-N
MW312.34 g/mol
LogP4.18
Rot. Bonds5

About ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate

ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate (PubChem CID 88774031) has the molecular formula C19H17FO3 and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
PubChem CID88774031
Molecular FormulaC19H17FO3
Molecular Weight312.34 g/mol
Exact Mass312.12
IUPAC Nameethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
SMILESCCOC(=O)/C(C)=C/C(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FO3/c1-3-23-19(22)13(2)12-18(21)16-6-4-14(5-7-16)15-8-10-17(20)11-9-15/h4-12H,3H2,1-2H3/b13-12+
InChIKeyPFKHLASCZAUOOL-OUKQBFOZSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 22557664
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ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate
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ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 13295304
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ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
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CID 19983608

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate (CID 88774031) is ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate is CCOC(=O)/C(C)=C/C(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate?
The InChIKey is PFKHLASCZAUOOL-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H17FO3/c1-3-23-19(22)13(2)12-18(21)16-6-4-14(5-7-16)15-8-10-17(20)11-9-15/h4-12H,3H2,1-2H3/b13-12+.
What are the key properties of ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate?
ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate has a molecular weight of 312.34 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 88774031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).