3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate

C49H52F8O13 — CID 155156272

About 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate

3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate (PubChem CID 155156272) has the molecular formula C49H52F8O13 and a molecular weight of 1000.93 g/mol. Its IUPAC name is 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate.

Molecular Properties

• Compound Name: 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate
• PubChem CID: 155156272
• Molecular Formula: C49H52F8O13
• Molecular Weight: 1000.93 g/mol
• Exact Mass: 1000.33
• IUPAC Name: 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate
• SMILES: C=C(C(=O)OCCCc1cc(-c2c(F)cc(-c3ccc(CCCCCCC)cc3)cc2F)ccc1OCC(COC(=O)CC(=O)OC)(COC(=O)CC(=O)OC)COC(=O)C(=C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C49H52F8O13/c1-6-7-8-9-10-12-32-14-16-33(17-15-32)36-22-37(50)44(38(51)23-36)35-18-19-39(34(21-35)13-11-20-66-45(62)30(2)48(52,53)54)67-26-47(27-68-42(60)24-40(58)64-4,28-69-43(61)25-41(59)65-5)29-70-46(63)31(3)49(55,56)57/h14-19,21-23H,2-3,6-13,20,24-29H2,1,4-5H3
• InChIKey: OUAXHKMIJBABMU-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.93
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate?

The IUPAC name of 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate (CID 155156272) is 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate.

What is the SMILES notation for 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate?

The canonical SMILES for 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate is C=C(C(=O)OCCCc1cc(-c2c(F)cc(-c3ccc(CCCCCCC)cc3)cc2F)ccc1OCC(COC(=O)CC(=O)OC)(COC(=O)CC(=O)OC)COC(=O)C(=C)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate?

The InChIKey is OUAXHKMIJBABMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F8O13/c1-6-7-8-9-10-12-32-14-16-33(17-15-32)36-22-37(50)44(38(51)23-36)35-18-19-39(34(21-35)13-11-20-66-45(62)30(2)48(52,53)54)67-26-47(27-68-42(60)24-40(58)64-4,28-69-43(61)25-41(59)65-5)29-70-46(63)31(3)49(55,56)57/h14-19,21-23H,2-3,6-13,20,24-29H2,1,4-5H3.

What are the key properties of 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate?

3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate has a molecular weight of 1000.93 g/mol, XLogP of 9.65, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate is sourced from PubChem (CID 155156272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).