[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate

C37H34O10 — CID 58640515

About [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate

[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate (PubChem CID 58640515) has the molecular formula C37H34O10 and a molecular weight of 638.67 g/mol. Its IUPAC name is [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
• PubChem CID: 58640515
• Molecular Formula: C37H34O10
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.22
• IUPAC Name: [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(O)cc4)c(C)c3)cc2)cc1
• InChI: InChI=1S/C37H34O10/c1-3-34(39)44-23-7-5-4-6-22-43-30-16-10-27(11-17-30)35(40)45-31-18-12-28(13-19-31)36(41)46-32-20-21-33(25(2)24-32)47-37(42)26-8-14-29(38)15-9-26/h3,8-21,24,38H,1,4-7,22-23H2,2H3
• InChIKey: JZGXYFZCJQCMHV-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate?

The IUPAC name of [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate (CID 58640515) is [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate.

What is the SMILES notation for [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate?

The canonical SMILES for [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(O)cc4)c(C)c3)cc2)cc1.

What is the InChIKey of [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate?

The InChIKey is JZGXYFZCJQCMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O10/c1-3-34(39)44-23-7-5-4-6-22-43-30-16-10-27(11-17-30)35(40)45-31-18-12-28(13-19-31)36(41)46-32-20-21-33(25(2)24-32)47-37(42)26-8-14-29(38)15-9-26/h3,8-21,24,38H,1,4-7,22-23H2,2H3.

What are the key properties of [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate?

[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate has a molecular weight of 638.67 g/mol, XLogP of 7.03, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate is sourced from PubChem (CID 58640515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).