1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate

C65H76F2O13 — CID 155156701

About 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate

1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate (PubChem CID 155156701) has the molecular formula C65H76F2O13 and a molecular weight of 1103.31 g/mol. Its IUPAC name is 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate
• PubChem CID: 155156701
• Molecular Formula: C65H76F2O13
• Molecular Weight: 1103.31 g/mol
• Exact Mass: 1102.53
• IUPAC Name: 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3c(F)cc(-c4ccc(C5CCC(CCCCC)CC5)cc4)cc3F)cc2CC)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)CC(=O)OC)COC(=O)C(=C)CC(=O)OC
• InChI: InChI=1S/C65H76F2O13/c1-11-13-14-16-45-18-20-47(21-19-45)48-22-24-49(25-23-48)53-35-55(66)60(56(67)36-53)52-26-28-54(46(12-2)33-52)50-27-29-57(51(34-50)17-15-30-76-61(70)41(3)4)77-37-65(38-78-62(71)42(5)6,39-79-63(72)43(7)31-58(68)74-9)40-80-64(73)44(8)32-59(69)75-10/h22-29,33-36,45,47H,3,5,7-8,11-21,30-32,37-40H2,1-2,4,6,9-10H3
• InChIKey: ZCAMKHUZWBXLMZ-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.31
LogP ≤ 5	13.24
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 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate?

The IUPAC name of 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate (CID 155156701) is 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate.

What is the SMILES notation for 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate?

The canonical SMILES for 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3c(F)cc(-c4ccc(C5CCC(CCCCC)CC5)cc4)cc3F)cc2CC)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)CC(=O)OC)COC(=O)C(=C)CC(=O)OC.

What is the InChIKey of 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate?

The InChIKey is ZCAMKHUZWBXLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76F2O13/c1-11-13-14-16-45-18-20-47(21-19-45)48-22-24-49(25-23-48)53-35-55(66)60(56(67)36-53)52-26-28-54(46(12-2)33-52)50-27-29-57(51(34-50)17-15-30-76-61(70)41(3)4)77-37-65(38-78-62(71)42(5)6,39-79-63(72)43(7)31-58(68)74-9)40-80-64(73)44(8)32-59(69)75-10/h22-29,33-36,45,47H,3,5,7-8,11-21,30-32,37-40H2,1-2,4,6,9-10H3.

What are the key properties of 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate?

1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate has a molecular weight of 1103.31 g/mol, XLogP of 13.24, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 155156701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).