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

C49H58F2O13 — CID 155156548

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

3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate (PubChem CID 155156548) has the molecular formula C49H58F2O13 and a molecular weight of 892.99 g/mol. Its IUPAC name is 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-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-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate
• PubChem CID: 155156548
• Molecular Formula: C49H58F2O13
• Molecular Weight: 892.99 g/mol
• Exact Mass: 892.38
• IUPAC Name: 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate
• SMILES: C=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
• InChI: InChI=1S/C49H58F2O13/c1-8-9-10-11-12-14-34-16-18-35(19-17-34)38-24-39(50)46(40(51)25-38)37-20-21-41(36(23-37)15-13-22-60-47(56)32(2)3)61-28-49(31-64-48(57)33(4)5,29-62-44(54)26-42(52)58-6)30-63-45(55)27-43(53)59-7/h16-21,23-25H,2,4,8-15,22,26-31H2,1,3,5-7H3
• InChIKey: FSURHBVFZGPVIN-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.99
LogP ≤ 5	8.56
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-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-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-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate (CID 155156548) is 3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-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-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-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-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate is C=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.

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

The InChIKey is FSURHBVFZGPVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58F2O13/c1-8-9-10-11-12-14-34-16-18-35(19-17-34)38-24-39(50)46(40(51)25-38)37-20-21-41(36(23-37)15-13-22-60-47(56)32(2)3)61-28-49(31-64-48(57)33(4)5,29-62-44(54)26-42(52)58-6)30-63-45(55)27-43(53)59-7/h16-21,23-25H,2,4,8-15,22,26-31H2,1,3,5-7H3.

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

3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate has a molecular weight of 892.99 g/mol, XLogP of 8.56, 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-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate is sourced from PubChem (CID 155156548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).