[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C31H32O4 — CID 21273715

About [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21273715) has the molecular formula C31H32O4 and a molecular weight of 468.59 g/mol. Its IUPAC name is [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 21273715
• Molecular Formula: C31H32O4
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.23
• IUPAC Name: [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: CC(C)(c1ccc(OC(=O)C2CC3C=CC2C3)cc1)c1ccc(OC(=O)C2CC3C=CC2C3)cc1
• InChI: InChI=1S/C31H32O4/c1-31(2,23-7-11-25(12-8-23)34-29(32)27-17-19-3-5-21(27)15-19)24-9-13-26(14-10-24)35-30(33)28-18-20-4-6-22(28)16-20/h3-14,19-22,27-28H,15-18H2,1-2H3
• InChIKey: MJGWRJLMTGEDCV-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21273715) is [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(c1ccc(OC(=O)C2CC3C=CC2C3)cc1)c1ccc(OC(=O)C2CC3C=CC2C3)cc1.

What is the InChIKey of [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is MJGWRJLMTGEDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4/c1-31(2,23-7-11-25(12-8-23)34-29(32)27-17-19-3-5-21(27)15-19)24-9-13-26(14-10-24)35-30(33)28-18-20-4-6-22(28)16-20/h3-14,19-22,27-28H,15-18H2,1-2H3.

What are the key properties of [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?

[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 468.59 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21273715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).