bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate

C51H50O18 — CID 130217456

About bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate

bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate (PubChem CID 130217456) has the molecular formula C51H50O18 and a molecular weight of 950.94 g/mol. Its IUPAC name is bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate
• PubChem CID: 130217456
• Molecular Formula: C51H50O18
• Molecular Weight: 950.94 g/mol
• Exact Mass: 950.30
• IUPAC Name: bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4C(=O)OC)C3)c(C(=O)OC)c2)cc1
• InChI: InChI=1S/C51H50O18/c1-5-44(52)64-27-9-7-25-62-36-17-13-32(14-18-36)46(54)66-38-21-23-42(40(30-38)50(58)60-3)68-48(56)34-11-12-35(29-34)49(57)69-43-24-22-39(31-41(43)51(59)61-4)67-47(55)33-15-19-37(20-16-33)63-26-8-10-28-65-45(53)6-2/h5-6,13-24,30-31,34-35H,1-2,7-12,25-29H2,3-4H3
• InChIKey: GXVVWMTYVWNWBO-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 228.86 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.94
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate?

The IUPAC name of bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate (CID 130217456) is bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate.

What is the SMILES notation for bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate?

The canonical SMILES for bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4C(=O)OC)C3)c(C(=O)OC)c2)cc1.

What is the InChIKey of bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate?

The InChIKey is GXVVWMTYVWNWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50O18/c1-5-44(52)64-27-9-7-25-62-36-17-13-32(14-18-36)46(54)66-38-21-23-42(40(30-38)50(58)60-3)68-48(56)34-11-12-35(29-34)49(57)69-43-24-22-39(31-41(43)51(59)61-4)67-47(55)33-15-19-37(20-16-33)63-26-8-10-28-65-45(53)6-2/h5-6,13-24,30-31,34-35H,1-2,7-12,25-29H2,3-4H3.

What are the key properties of bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate?

bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate has a molecular weight of 950.94 g/mol, XLogP of 7.40, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 130217456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).