2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate

C35H36O10 — CID 162780793

About 2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate

2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 162780793) has the molecular formula C35H36O10 and a molecular weight of 616.66 g/mol. Its IUPAC name is 2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
• PubChem CID: 162780793
• Molecular Formula: C35H36O10
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.23
• IUPAC Name: 2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
• SMILES: C=CC(=O)OCCCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2C)cc1
• InChI: InChI=1S/C35H36O10/c1-4-32(36)42-21-6-19-40-29-13-9-27(10-14-29)34(38)44-23-18-26-8-17-31(24-25(26)3)45-35(39)28-11-15-30(16-12-28)41-20-7-22-43-33(37)5-2/h4-5,8-17,24H,1-2,6-7,18-23H2,3H3
• InChIKey: VSKNVJOOIVZFAB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate?

The IUPAC name of 2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 162780793) is 2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate.

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

The canonical SMILES for 2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2C)cc1.

What is the InChIKey of 2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate?

The InChIKey is VSKNVJOOIVZFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O10/c1-4-32(36)42-21-6-19-40-29-13-9-27(10-14-29)34(38)44-23-18-26-8-17-31(24-25(26)3)45-35(39)28-11-15-30(16-12-28)41-20-7-22-43-33(37)5-2/h4-5,8-17,24H,1-2,6-7,18-23H2,3H3.

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

2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 616.66 g/mol, XLogP of 5.61, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 162780793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).