dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate

C29H24O8 — CID 66556663

About dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate

dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate (PubChem CID 66556663) has the molecular formula C29H24O8 and a molecular weight of 500.50 g/mol. Its IUPAC name is dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate
• PubChem CID: 66556663
• Molecular Formula: C29H24O8
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.15
• IUPAC Name: dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C#CC23CC(C#Cc4cc(C(=O)OC)cc(C(=O)OC)c4)(C2)C3)cc(C(=O)OC)c1
• InChI: InChI=1S/C29H24O8/c1-34-24(30)20-9-18(10-21(13-20)25(31)35-2)5-7-28-15-29(16-28,17-28)8-6-19-11-22(26(32)36-3)14-23(12-19)27(33)37-4/h9-14H,15-17H2,1-4H3
• InChIKey: JMWWVSASSVPYAN-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate (CID 66556663) is dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C#CC23CC(C#Cc4cc(C(=O)OC)cc(C(=O)OC)c4)(C2)C3)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate?

The InChIKey is JMWWVSASSVPYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O8/c1-34-24(30)20-9-18(10-21(13-20)25(31)35-2)5-7-28-15-29(16-28,17-28)8-6-19-11-22(26(32)36-3)14-23(12-19)27(33)37-4/h9-14H,15-17H2,1-4H3.

What are the key properties of dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate?

dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate has a molecular weight of 500.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 66556663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).