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

C37H32O11 — CID 58583796

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

[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate (PubChem CID 58583796) has the molecular formula C37H32O11 and a molecular weight of 652.65 g/mol. Its IUPAC name is [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
• PubChem CID: 58583796
• Molecular Formula: C37H32O11
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.19
• IUPAC Name: [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
• SMILES: C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C)cc4)c(C)c3)cc2)cc1
• InChI: InChI=1S/C37H32O11/c1-4-33(38)43-21-5-6-22-44-37(42)47-30-17-13-27(14-18-30)34(39)45-29-15-11-28(12-16-29)35(40)46-31-19-20-32(25(3)23-31)48-36(41)26-9-7-24(2)8-10-26/h4,7-20,23H,1,5-6,21-22H2,2-3H3
• InChIKey: SJQBXKFMFXOFBK-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-methylbenzoate?

The IUPAC name of [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate (CID 58583796) is [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate.

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

The canonical SMILES for [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C)cc4)c(C)c3)cc2)cc1.

What is the InChIKey of [2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate?

The InChIKey is SJQBXKFMFXOFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O11/c1-4-33(38)43-21-5-6-22-44-37(42)47-30-17-13-27(14-18-30)34(39)45-29-15-11-28(12-16-29)35(40)46-31-19-20-32(25(3)23-31)48-36(41)26-9-7-24(2)8-10-26/h4,7-20,23H,1,5-6,21-22H2,2-3H3.

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

[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate has a molecular weight of 652.65 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 11 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-methylbenzoate is sourced from PubChem (CID 58583796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).