2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid

C32H29NO9 — CID 90870909

About 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid

2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid (PubChem CID 90870909) has the molecular formula C32H29NO9 and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid
• PubChem CID: 90870909
• Molecular Formula: C32H29NO9
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C#N)cc3)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C32H29NO9/c1-21(2)30(36)40-18-6-4-3-5-17-39-25-13-11-24(12-14-25)31(37)41-26-15-16-28(27(19-26)29(34)35)42-32(38)23-9-7-22(20-33)8-10-23/h7-16,19H,1,3-6,17-18H2,2H3,(H,34,35)
• InChIKey: GZVHYGSNLVPKLL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 149.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid?

The IUPAC name of 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid (CID 90870909) is 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid.

What is the SMILES notation for 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid?

The canonical SMILES for 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C#N)cc3)c(C(=O)O)c2)cc1.

What is the InChIKey of 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid?

The InChIKey is GZVHYGSNLVPKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO9/c1-21(2)30(36)40-18-6-4-3-5-17-39-25-13-11-24(12-14-25)31(37)41-26-15-16-28(27(19-26)29(34)35)42-32(38)23-9-7-22(20-33)8-10-23/h7-16,19H,1,3-6,17-18H2,2H3,(H,34,35).

What are the key properties of 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid?

2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid has a molecular weight of 571.58 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid is sourced from PubChem (CID 90870909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).