ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate

C17H16O4 — CID 92528618

IUPACethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate
SMILESCCOC(=O)C1=C(C)O/C(=C/C=C\c2ccccc2)C1=O
InChIInChI=1S/C17H16O4/c1-3-20-17(19)15-12(2)21-14(16(15)18)11-7-10-13-8-5-4-6-9-13/h4-11H,3H2,1-2H3/b10-7-,14-11+
InChIKeyGZQOXLMJMSNURP-BXHQFMRESA-N
MW284.31 g/mol
LogP3.02
Rot. Bonds4

About ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate

ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate (PubChem CID 92528618) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate
PubChem CID92528618
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Nameethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate
SMILESCCOC(=O)C1=C(C)O/C(=C/C=C\c2ccccc2)C1=O
InChIInChI=1S/C17H16O4/c1-3-20-17(19)15-12(2)21-14(16(15)18)11-7-10-13-8-5-4-6-9-13/h4-11H,3H2,1-2H3/b10-7-,14-11+
InChIKeyGZQOXLMJMSNURP-BXHQFMRESA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate?
The IUPAC name of ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate (CID 92528618) is ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate is CCOC(=O)C1=C(C)O/C(=C/C=C\c2ccccc2)C1=O.
What is the InChIKey of ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate?
The InChIKey is GZQOXLMJMSNURP-BXHQFMRESA-N. The full InChI is InChI=1S/C17H16O4/c1-3-20-17(19)15-12(2)21-14(16(15)18)11-7-10-13-8-5-4-6-9-13/h4-11H,3H2,1-2H3/b10-7-,14-11+.
What are the key properties of ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate?
ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate is sourced from PubChem (CID 92528618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).