2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile

C20H26N2O4 — CID 4586208

IUPAC2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile
SMILESCCOC1(OCC)C(c2ccccc2)C(C#N)(C#N)C1(OCC)OCC
InChIInChI=1S/C20H26N2O4/c1-5-23-19(24-6-2)17(16-12-10-9-11-13-16)18(14-21,15-22)20(19,25-7-3)26-8-4/h9-13,17H,5-8H2,1-4H3
InChIKeyUBRMXSACLQWQSW-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.36
Rot. Bonds9

About 2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile

2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile (PubChem CID 4586208) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile.

Molecular Properties

Compound Name2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile
PubChem CID4586208
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile
SMILESCCOC1(OCC)C(c2ccccc2)C(C#N)(C#N)C1(OCC)OCC
InChIInChI=1S/C20H26N2O4/c1-5-23-19(24-6-2)17(16-12-10-9-11-13-16)18(14-21,15-22)20(19,25-7-3)26-8-4/h9-13,17H,5-8H2,1-4H3
InChIKeyUBRMXSACLQWQSW-UHFFFAOYSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile?
The IUPAC name of 2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile (CID 4586208) is 2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile.
What is the SMILES notation for 2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile?
The canonical SMILES for 2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile is CCOC1(OCC)C(c2ccccc2)C(C#N)(C#N)C1(OCC)OCC.
What is the InChIKey of 2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile?
The InChIKey is UBRMXSACLQWQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-5-23-19(24-6-2)17(16-12-10-9-11-13-16)18(14-21,15-22)20(19,25-7-3)26-8-4/h9-13,17H,5-8H2,1-4H3.
What are the key properties of 2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile?
2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile has a molecular weight of 358.44 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile is sourced from PubChem (CID 4586208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).