4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate

C56H67FO15 — CID 155619816

About 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate

4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate (PubChem CID 155619816) has the molecular formula C56H67FO15 and a molecular weight of 999.13 g/mol. Its IUPAC name is 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
• PubChem CID: 155619816
• Molecular Formula: C56H67FO15
• Molecular Weight: 999.13 g/mol
• Exact Mass: 998.45
• IUPAC Name: 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
• SMILES: C=C(C)C(=O)OCC(COC(=O)CCC(=O)OC)(COC(=O)CCC(=O)OC)COc1ccc(-c2cc(OC(=O)C(=C)C)c(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C56H67FO15/c1-10-11-12-13-38-14-16-39(17-15-38)41-20-23-43(46(57)28-41)45-30-47(71-54(63)36(4)5)44(29-48(45)72-55(64)37(6)7)40-18-21-42(22-19-40)67-31-56(34-70-53(62)35(2)3,32-68-51(60)26-24-49(58)65-8)33-69-52(61)27-25-50(59)66-9/h18-23,28-30,38-39H,2,4,6,10-17,24-27,31-34H2,1,3,5,7-9H3
• InChIKey: ZYGJEMQRONAYJT-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 193.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.13
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate?

The IUPAC name of 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate (CID 155619816) is 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate.

What is the SMILES notation for 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate?

The canonical SMILES for 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate is C=C(C)C(=O)OCC(COC(=O)CCC(=O)OC)(COC(=O)CCC(=O)OC)COc1ccc(-c2cc(OC(=O)C(=C)C)c(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2OC(=O)C(=C)C)cc1.

What is the InChIKey of 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate?

The InChIKey is ZYGJEMQRONAYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67FO15/c1-10-11-12-13-38-14-16-39(17-15-38)41-20-23-43(46(57)28-41)45-30-47(71-54(63)36(4)5)44(29-48(45)72-55(64)37(6)7)40-18-21-42(22-19-40)67-31-56(34-70-53(62)35(2)3,32-68-51(60)26-24-49(58)65-8)33-69-52(61)27-25-50(59)66-9/h18-23,28-30,38-39H,2,4,6,10-17,24-27,31-34H2,1,3,5,7-9H3.

What are the key properties of 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate?

4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate has a molecular weight of 999.13 g/mol, XLogP of 10.45, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate is sourced from PubChem (CID 155619816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).