[2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate

C38H42O11 — CID 67223192

About [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate

[2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 67223192) has the molecular formula C38H42O11 and a molecular weight of 674.74 g/mol. Its IUPAC name is [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

• Compound Name: [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
• PubChem CID: 67223192
• Molecular Formula: C38H42O11
• Molecular Weight: 674.74 g/mol
• Exact Mass: 674.27
• IUPAC Name: [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3C)c(OC(C)C)c2)cc1
• InChI: InChI=1S/C38H42O11/c1-6-35(39)45-22-10-8-20-43-29-14-12-28(13-15-29)37(41)48-31-17-19-33(34(25-31)47-26(3)4)49-38(42)32-18-16-30(24-27(32)5)44-21-9-11-23-46-36(40)7-2/h6-7,12-19,24-26H,1-2,8-11,20-23H2,3-5H3
• InChIKey: DNRFNGAMWYUVHZ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.74
LogP ≤ 5	7.00
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'}

Frequently Asked Questions

What is the IUPAC name of [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?

The IUPAC name of [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate (CID 67223192) is [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate.

What is the SMILES notation for [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?

The canonical SMILES for [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3C)c(OC(C)C)c2)cc1.

What is the InChIKey of [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?

The InChIKey is DNRFNGAMWYUVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O11/c1-6-35(39)45-22-10-8-20-43-29-14-12-28(13-15-29)37(41)48-31-17-19-33(34(25-31)47-26(3)4)49-38(42)32-18-16-30(24-27(32)5)44-21-9-11-23-46-36(40)7-2/h6-7,12-19,24-26H,1-2,8-11,20-23H2,3-5H3.

What are the key properties of [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?

[2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 674.74 g/mol, XLogP of 7.00, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 67223192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).