[4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate

C50H40O12 — CID 67988204

About [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate

[4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate (PubChem CID 67988204) has the molecular formula C50H40O12 and a molecular weight of 832.86 g/mol. Its IUPAC name is [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate.

Molecular Properties

• Compound Name: [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate
• PubChem CID: 67988204
• Molecular Formula: C50H40O12
• Molecular Weight: 832.86 g/mol
• Exact Mass: 832.25
• IUPAC Name: [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate
• SMILES: CC(C)(c1ccc(OC(=O)c2cc(O)cc(O)c2)cc1)c1ccc(C(C)(c2ccc(OC(=O)c3cc(O)cc(O)c3)cc2)c2ccc(OC(=O)c3cc(O)cc(O)c3)cc2)cc1
• InChI: InChI=1S/C50H40O12/c1-49(2,33-8-14-43(15-9-33)60-46(57)29-20-37(51)26-38(52)21-29)32-4-6-34(7-5-32)50(3,35-10-16-44(17-11-35)61-47(58)30-22-39(53)27-40(54)23-30)36-12-18-45(19-13-36)62-48(59)31-24-41(55)28-42(56)25-31/h4-28,51-56H,1-3H3
• InChIKey: RFXNQFSJUIUTFH-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	832.86
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate?

The IUPAC name of [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate (CID 67988204) is [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate.

What is the SMILES notation for [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate?

The canonical SMILES for [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate is CC(C)(c1ccc(OC(=O)c2cc(O)cc(O)c2)cc1)c1ccc(C(C)(c2ccc(OC(=O)c3cc(O)cc(O)c3)cc2)c2ccc(OC(=O)c3cc(O)cc(O)c3)cc2)cc1.

What is the InChIKey of [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate?

The InChIKey is RFXNQFSJUIUTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40O12/c1-49(2,33-8-14-43(15-9-33)60-46(57)29-20-37(51)26-38(52)21-29)32-4-6-34(7-5-32)50(3,35-10-16-44(17-11-35)61-47(58)30-22-39(53)27-40(54)23-30)36-12-18-45(19-13-36)62-48(59)31-24-41(55)28-42(56)25-31/h4-28,51-56H,1-3H3.

What are the key properties of [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate?

[4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate has a molecular weight of 832.86 g/mol, XLogP of 9.26, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate is sourced from PubChem (CID 67988204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).