4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid

C42H40O14 — CID 154937105

About 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid

4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid (PubChem CID 154937105) has the molecular formula C42H40O14 and a molecular weight of 768.77 g/mol. Its IUPAC name is 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid
• PubChem CID: 154937105
• Molecular Formula: C42H40O14
• Molecular Weight: 768.77 g/mol
• Exact Mass: 768.24
• IUPAC Name: 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid
• SMILES: O=C(O)c1ccc(C(=O)CCCOC(=O)c2ccc(C(=O)OCCCOc3ccc(C(=O)CCCOC(=O)c4ccc(C(=O)OCCO)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C42H40O14/c43-22-27-56-42(51)34-16-14-32(15-17-34)40(49)54-24-2-5-37(45)29-18-20-35(21-19-29)52-25-3-26-55-41(50)33-12-10-31(11-13-33)39(48)53-23-1-4-36(44)28-6-8-30(9-7-28)38(46)47/h6-21,43H,1-5,22-27H2,(H,46,47)
• InChIKey: TVRMRPKTOUHDFP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 206.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.77
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid?

The IUPAC name of 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid (CID 154937105) is 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid.

What is the SMILES notation for 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid?

The canonical SMILES for 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid is O=C(O)c1ccc(C(=O)CCCOC(=O)c2ccc(C(=O)OCCCOc3ccc(C(=O)CCCOC(=O)c4ccc(C(=O)OCCO)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid?

The InChIKey is TVRMRPKTOUHDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40O14/c43-22-27-56-42(51)34-16-14-32(15-17-34)40(49)54-24-2-5-37(45)29-18-20-35(21-19-29)52-25-3-26-55-41(50)33-12-10-31(11-13-33)39(48)53-23-1-4-36(44)28-6-8-30(9-7-28)38(46)47/h6-21,43H,1-5,22-27H2,(H,46,47).

What are the key properties of 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid?

4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid has a molecular weight of 768.77 g/mol, XLogP of 5.80, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid is sourced from PubChem (CID 154937105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).