3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one

C19H20O3 — CID 10957431

IUPAC3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(OCC)C(=O)C(C#Cc2ccccc2)=C1OCC
InChIInChI=1S/C19H20O3/c1-4-14-19(22-6-3)17(20)16(18(19)21-5-2)13-12-15-10-8-7-9-11-15/h4,7-11H,1,5-6,14H2,2-3H3
InChIKeyPFIVGUCHXJIPAK-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.26
Rot. Bonds6

About 3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one

3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 10957431) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID10957431
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(OCC)C(=O)C(C#Cc2ccccc2)=C1OCC
InChIInChI=1S/C19H20O3/c1-4-14-19(22-6-3)17(20)16(18(19)21-5-2)13-12-15-10-8-7-9-11-15/h4,7-11H,1,5-6,14H2,2-3H3
InChIKeyPFIVGUCHXJIPAK-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one (CID 10957431) is 3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(OCC)C(=O)C(C#Cc2ccccc2)=C1OCC.
What is the InChIKey of 3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is PFIVGUCHXJIPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-4-14-19(22-6-3)17(20)16(18(19)21-5-2)13-12-15-10-8-7-9-11-15/h4,7-11H,1,5-6,14H2,2-3H3.
What are the key properties of 3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one?
3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 296.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-2-(2-phenylethynyl)-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 10957431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).