3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene

C20H19IO4 — CID 177434144

IUPAC3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCOC1(OC)c2cc(I)c(C#Cc3ccccc3)cc2C1(OC)OC
InChIInChI=1S/C20H19IO4/c1-22-19(23-2)16-12-15(11-10-14-8-6-5-7-9-14)18(21)13-17(16)20(19,24-3)25-4/h5-9,12-13H,1-4H3
InChIKeyWGQATNUYVHTGNH-UHFFFAOYSA-N
MW450.27 g/mol
LogP3.60
Rot. Bonds4

About 3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene

3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 177434144) has the molecular formula C20H19IO4 and a molecular weight of 450.27 g/mol. Its IUPAC name is 3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID177434144
Molecular FormulaC20H19IO4
Molecular Weight450.27 g/mol
Exact Mass450.03
IUPAC Name3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCOC1(OC)c2cc(I)c(C#Cc3ccccc3)cc2C1(OC)OC
InChIInChI=1S/C20H19IO4/c1-22-19(23-2)16-12-15(11-10-14-8-6-5-7-9-14)18(21)13-17(16)20(19,24-3)25-4/h5-9,12-13H,1-4H3
InChIKeyWGQATNUYVHTGNH-UHFFFAOYSA-N
XLogP3.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 177434144) is 3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene is COC1(OC)c2cc(I)c(C#Cc3ccccc3)cc2C1(OC)OC.
What is the InChIKey of 3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is WGQATNUYVHTGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IO4/c1-22-19(23-2)16-12-15(11-10-14-8-6-5-7-9-14)18(21)13-17(16)20(19,24-3)25-4/h5-9,12-13H,1-4H3.
What are the key properties of 3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 450.27 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 177434144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).