3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate

C59H66F2N2O9 — CID 155156582

About 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155156582) has the molecular formula C59H66F2N2O9 and a molecular weight of 985.18 g/mol. Its IUPAC name is 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 155156582
• Molecular Formula: C59H66F2N2O9
• Molecular Weight: 985.18 g/mol
• Exact Mass: 984.47
• IUPAC Name: 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3c(F)cc(-c4ccc(C5CCC(CCCCC)CC5)cc4)cc3F)cc2CC)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C
• InChI: InChI=1S/C59H66F2N2O9/c1-7-9-10-12-41-14-16-43(17-15-41)44-18-20-45(21-19-44)49-33-51(60)56(52(61)34-49)48-22-24-50(42(8-2)31-48)46-23-25-53(47(32-46)13-11-30-68-57(66)39(3)4)69-35-59(36-70-54(64)26-28-62,37-71-55(65)27-29-63)38-72-58(67)40(5)6/h18-25,31-34,41,43H,3,5,7-17,26-27,30,35-38H2,1-2,4,6H3
• InChIKey: ORYCXQPSHPKGTI-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 162.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.18
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate (CID 155156582) is 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3c(F)cc(-c4ccc(C5CCC(CCCCC)CC5)cc4)cc3F)cc2CC)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C.

What is the InChIKey of 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is ORYCXQPSHPKGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66F2N2O9/c1-7-9-10-12-41-14-16-43(17-15-41)44-18-20-45(21-19-44)49-33-51(60)56(52(61)34-49)48-22-24-50(42(8-2)31-48)46-23-25-53(47(32-46)13-11-30-68-57(66)39(3)4)69-35-59(36-70-54(64)26-28-62,37-71-55(65)27-29-63)38-72-58(67)40(5)6/h18-25,31-34,41,43H,3,5,7-17,26-27,30,35-38H2,1-2,4,6H3.

What are the key properties of 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 985.18 g/mol, XLogP of 12.83, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155156582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).