2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate

C35H36O11 — CID 166512669

About 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate

2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate (PubChem CID 166512669) has the molecular formula C35H36O11 and a molecular weight of 632.66 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate.

Molecular Properties

• Compound Name: 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
• PubChem CID: 166512669
• Molecular Formula: C35H36O11
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.23
• IUPAC Name: 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
• SMILES: C=CC(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCOC(=O)C=C)cc3)cc2C)cc1
• InChI: InChI=1S/C35H36O11/c1-4-32(36)43-21-19-41-17-16-40-18-20-42-30-13-10-28(11-14-30)35(39)46-31-15-12-29(24-25(31)3)26-6-8-27(9-7-26)34(38)45-23-22-44-33(37)5-2/h4-15,24H,1-2,16-23H2,3H3
• InChIKey: SXPRBOBVCRUYAR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate?

The IUPAC name of 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate (CID 166512669) is 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate.

What is the SMILES notation for 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate?

The canonical SMILES for 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate is C=CC(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCOC(=O)C=C)cc3)cc2C)cc1.

What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate?

The InChIKey is SXPRBOBVCRUYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O11/c1-4-32(36)43-21-19-41-17-16-40-18-20-42-30-13-10-28(11-14-30)35(39)46-31-15-12-29(24-25(31)3)26-6-8-27(9-7-26)34(38)45-23-22-44-33(37)5-2/h4-15,24H,1-2,16-23H2,3H3.

What are the key properties of 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate?

2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate has a molecular weight of 632.66 g/mol, XLogP of 4.91, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 166512669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).