3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

C53H64FN3O5 — CID 155300520

About 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155300520) has the molecular formula C53H64FN3O5 and a molecular weight of 842.11 g/mol. Its IUPAC name is 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 155300520
• Molecular Formula: C53H64FN3O5
• Molecular Weight: 842.11 g/mol
• Exact Mass: 841.48
• IUPAC Name: 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)c(CC)c2)cc(CCCC#N)c1OCC(CC#N)(CC#N)COC(=O)C(=C)C
• InChI: InChI=1S/C53H64FN3O5/c1-7-9-10-14-39-17-19-41(20-18-39)43-22-24-48(49(54)34-43)47-23-21-42(31-40(47)8-2)46-32-44(15-11-12-27-55)50(45(33-46)16-13-30-60-51(58)37(3)4)61-35-53(25-28-56,26-29-57)36-62-52(59)38(5)6/h21-24,31-34,39,41H,3,5,7-20,25-26,30,35-36H2,1-2,4,6H3
• InChIKey: MYVWWUFUDVXNOR-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 133.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.11
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 155300520) is 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)c(CC)c2)cc(CCCC#N)c1OCC(CC#N)(CC#N)COC(=O)C(=C)C.

What is the InChIKey of 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is MYVWWUFUDVXNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64FN3O5/c1-7-9-10-14-39-17-19-41(20-18-39)43-22-24-48(49(54)34-43)47-23-21-42(31-40(47)8-2)46-32-44(15-11-12-27-55)50(45(33-46)16-13-30-60-51(58)37(3)4)61-35-53(25-28-56,26-29-57)36-62-52(59)38(5)6/h21-24,31-34,39,41H,3,5,7-20,25-26,30,35-36H2,1-2,4,6H3.

What are the key properties of 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 842.11 g/mol, XLogP of 12.79, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155300520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).