3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one

C16H18O4 — CID 71384800

IUPAC3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one
SMILESCCOC(CC)=C1C=C(c2ccc(OC)cc2)OC1=O
InChIInChI=1S/C16H18O4/c1-4-14(19-5-2)13-10-15(20-16(13)17)11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyKIUFHQLJPSAAAD-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.29
Rot. Bonds5

About 3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one

3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one (PubChem CID 71384800) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one
PubChem CID71384800
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one
SMILESCCOC(CC)=C1C=C(c2ccc(OC)cc2)OC1=O
InChIInChI=1S/C16H18O4/c1-4-14(19-5-2)13-10-15(20-16(13)17)11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyKIUFHQLJPSAAAD-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one (CID 71384800) is 3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one is CCOC(CC)=C1C=C(c2ccc(OC)cc2)OC1=O.
What is the InChIKey of 3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is KIUFHQLJPSAAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-4-14(19-5-2)13-10-15(20-16(13)17)11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one?
3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxypropylidene)-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 71384800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).