11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C39H40Cl2O7 — CID 102273976

About 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 102273976) has the molecular formula C39H40Cl2O7 and a molecular weight of 691.65 g/mol. Its IUPAC name is 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 102273976
• Molecular Formula: C39H40Cl2O7
• Molecular Weight: 691.65 g/mol
• Exact Mass: 690.22
• IUPAC Name: 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: O=C(OCCCCCCCCCCCOC(=O)C1CC2C=CC1C2)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
• InChI: InChI=1S/C39H40Cl2O7/c40-31-20-29-35(22-33(31)42)48-36-23-34(43)32(41)21-30(36)37(29)26-12-8-9-13-27(26)38(44)46-16-10-6-4-2-1-3-5-7-11-17-47-39(45)28-19-24-14-15-25(28)18-24/h8-9,12-15,20-25,28,42H,1-7,10-11,16-19H2
• InChIKey: JEDGFFZFTQPFKZ-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 103.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 102273976) is 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCCCCCCCCCCOC(=O)C1CC2C=CC1C2)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12.

What is the InChIKey of 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is JEDGFFZFTQPFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2O7/c40-31-20-29-35(22-33(31)42)48-36-23-34(43)32(41)21-30(36)37(29)26-12-8-9-13-27(26)38(44)46-16-10-6-4-2-1-3-5-7-11-17-47-39(45)28-19-24-14-15-25(28)18-24/h8-9,12-15,20-25,28,42H,1-7,10-11,16-19H2.

What are the key properties of 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 691.65 g/mol, XLogP of 10.00, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 102273976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).