[3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate

C65H68O20 — CID 158486918

About [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate

[3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate (PubChem CID 158486918) has the molecular formula C65H68O20 and a molecular weight of 1169.24 g/mol. Its IUPAC name is [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
• PubChem CID: 158486918
• Molecular Formula: C65H68O20
• Molecular Weight: 1169.24 g/mol
• Exact Mass: 1168.43
• IUPAC Name: [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCCCCOCC4(C)COC4)cc3)cc2)cc1.C=CC(=O)OCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2C)cc1
• InChI: InChI=1S/C36H42O10.C29H26O10/c1-3-34(37)43-23-7-6-22-42-30-12-14-31(15-13-30)44-27-45-32-16-18-33(19-17-32)46-35(38)28-8-10-29(11-9-28)41-21-5-4-20-39-24-36(2)25-40-26-36;1-4-27(30)37-18-34-22-8-6-21(7-9-22)29(32)39-25-14-15-26(20(3)16-25)36-17-33-23-10-12-24(13-11-23)35-19-38-28(31)5-2/h3,8-19H,1,4-7,20-27H2,2H3;4-16H,1-2,17-19H2,3H3
• InChIKey: HIFCQRBFMCGRSJ-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 223.80 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.24
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?

The IUPAC name of [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate (CID 158486918) is [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate.

What is the SMILES notation for [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?

The canonical SMILES for [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate is C=CC(=O)OCCCCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCCCCOCC4(C)COC4)cc3)cc2)cc1.C=CC(=O)OCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2C)cc1.

What is the InChIKey of [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?

The InChIKey is HIFCQRBFMCGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O10.C29H26O10/c1-3-34(37)43-23-7-6-22-42-30-12-14-31(15-13-30)44-27-45-32-16-18-33(19-17-32)46-35(38)28-8-10-29(11-9-28)41-21-5-4-20-39-24-36(2)25-40-26-36;1-4-27(30)37-18-34-22-8-6-21(7-9-22)29(32)39-25-14-15-26(20(3)16-25)36-17-33-23-10-12-24(13-11-23)35-19-38-28(31)5-2/h3,8-19H,1,4-7,20-27H2,2H3;4-16H,1-2,17-19H2,3H3.

What are the key properties of [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate?

[3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate has a molecular weight of 1169.24 g/mol, XLogP of 11.18, 35 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate is sourced from PubChem (CID 158486918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).