ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate

C18H16O3 — CID 154373379

IUPACethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-2-21-18(20)13-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,2H2,1H3/b13-12+
InChIKeyUZXQPFDXSJUCSB-OUKQBFOZSA-N
MW280.32 g/mol
LogP3.66
Rot. Bonds5

About ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate

ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate (PubChem CID 154373379) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate
PubChem CID154373379
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Nameethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-2-21-18(20)13-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,2H2,1H3/b13-12+
InChIKeyUZXQPFDXSJUCSB-OUKQBFOZSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate (CID 154373379) is ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate is CCOC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate?
The InChIKey is UZXQPFDXSJUCSB-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H16O3/c1-2-21-18(20)13-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,2H2,1H3/b13-12+.
What are the key properties of ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate?
ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate has a molecular weight of 280.32 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate is sourced from PubChem (CID 154373379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).