4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate

C47H57FO13 — CID 155156563

About 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 155156563) has the molecular formula C47H57FO13 and a molecular weight of 848.96 g/mol. Its IUPAC name is 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
• PubChem CID: 155156563
• Molecular Formula: C47H57FO13
• Molecular Weight: 848.96 g/mol
• Exact Mass: 848.38
• IUPAC Name: 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
• SMILES: C=C(C)C(=O)OCc1cc(OCC(COC(=O)/C=C/C(=O)OC)(COC(=O)/C=C/C(=O)OC)COC(=O)C(=C)C)ccc1-c1ccc(C2CCC(CCCCC)CC2)cc1F
• InChI: InChI=1S/C47H57FO13/c1-8-9-10-11-33-12-14-34(15-13-33)35-16-18-39(40(48)25-35)38-19-17-37(24-36(38)26-57-45(53)31(2)3)58-27-47(30-61-46(54)32(4)5,28-59-43(51)22-20-41(49)55-6)29-60-44(52)23-21-42(50)56-7/h16-25,33-34H,2,4,8-15,26-30H2,1,3,5-7H3/b22-20+,23-21+
• InChIKey: BDIXMFLWQFWTOS-DQPVQCHKSA-N
• XLogP: 8.00
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.96
LogP ≤ 5	8.00
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate?

The IUPAC name of 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate (CID 155156563) is 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate.

What is the SMILES notation for 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate?

The canonical SMILES for 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate is C=C(C)C(=O)OCc1cc(OCC(COC(=O)/C=C/C(=O)OC)(COC(=O)/C=C/C(=O)OC)COC(=O)C(=C)C)ccc1-c1ccc(C2CCC(CCCCC)CC2)cc1F.

What is the InChIKey of 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate?

The InChIKey is BDIXMFLWQFWTOS-DQPVQCHKSA-N. The full InChI is InChI=1S/C47H57FO13/c1-8-9-10-11-33-12-14-34(15-13-33)35-16-18-39(40(48)25-35)38-19-17-37(24-36(38)26-57-45(53)31(2)3)58-27-47(30-61-46(54)32(4)5,28-59-43(51)22-20-41(49)55-6)29-60-44(52)23-21-42(50)56-7/h16-25,33-34H,2,4,8-15,26-30H2,1,3,5-7H3/b22-20+,23-21+.

What are the key properties of 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate?

4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 848.96 g/mol, XLogP of 8.00, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 155156563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).