[3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate

C38H40O12 — CID 163638227

About [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate

[3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate (PubChem CID 163638227) has the molecular formula C38H40O12 and a molecular weight of 688.73 g/mol. Its IUPAC name is [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate
• PubChem CID: 163638227
• Molecular Formula: C38H40O12
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.25
• IUPAC Name: [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate
• SMILES: C=CC(=O)OCCCCOCOc1ccc(C(=O)Oc2ccc(OC(=C)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1
• InChI: InChI=1S/C38H40O12/c1-5-35(39)44-22-8-7-21-43-26-47-31-15-13-30(14-16-31)37(41)49-33-19-20-34(27(3)25-33)48-28(4)29-11-17-32(18-12-29)50-38(42)46-24-10-9-23-45-36(40)6-2/h5-6,11-20,25H,1-2,4,7-10,21-24,26H2,3H3
• InChIKey: ICAFFLDIXJJRDH-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate?

The IUPAC name of [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate (CID 163638227) is [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate.

What is the SMILES notation for [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate?

The canonical SMILES for [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate is C=CC(=O)OCCCCOCOc1ccc(C(=O)Oc2ccc(OC(=C)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.

What is the InChIKey of [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate?

The InChIKey is ICAFFLDIXJJRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O12/c1-5-35(39)44-22-8-7-21-43-26-47-31-15-13-30(14-16-31)37(41)49-33-19-20-34(27(3)25-33)48-28(4)29-11-17-32(18-12-29)50-38(42)46-24-10-9-23-45-36(40)6-2/h5-6,11-20,25H,1-2,4,7-10,21-24,26H2,3H3.

What are the key properties of [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate?

[3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate has a molecular weight of 688.73 g/mol, XLogP of 7.15, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate is sourced from PubChem (CID 163638227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).