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

C36H30O12 — CID 58640518

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

[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate (PubChem CID 58640518) has the molecular formula C36H30O12 and a molecular weight of 654.62 g/mol. Its IUPAC name is [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
• PubChem CID: 58640518
• Molecular Formula: C36H30O12
• Molecular Weight: 654.62 g/mol
• Exact Mass: 654.17
• IUPAC Name: [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
• SMILES: C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(O)cc4)c(C)c3)cc2)cc1
• InChI: InChI=1S/C36H30O12/c1-3-32(38)43-20-4-5-21-44-36(42)47-29-16-10-25(11-17-29)33(39)45-28-14-8-26(9-15-28)34(40)46-30-18-19-31(23(2)22-30)48-35(41)24-6-12-27(37)13-7-24/h3,6-19,22,37H,1,4-5,20-21H2,2H3
• InChIKey: UBKBUQFXODUDKP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate?

The IUPAC name of [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate (CID 58640518) is [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate.

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

The canonical SMILES for [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(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-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate?

The InChIKey is UBKBUQFXODUDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O12/c1-3-32(38)43-20-4-5-21-44-36(42)47-29-16-10-25(11-17-29)33(39)45-28-14-8-26(9-15-28)34(40)46-30-18-19-31(23(2)22-30)48-35(41)24-6-12-27(37)13-7-24/h3,6-19,22,37H,1,4-5,20-21H2,2H3.

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

[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate has a molecular weight of 654.62 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate is sourced from PubChem (CID 58640518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).