3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C53H69FO7 — CID 139383979

About 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 139383979) has the molecular formula C53H69FO7 and a molecular weight of 837.13 g/mol. Its IUPAC name is 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 139383979
• Molecular Formula: C53H69FO7
• Molecular Weight: 837.13 g/mol
• Exact Mass: 836.50
• IUPAC Name: 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5cc(CCCOC(=O)C(=C)C)c(OCCC(CO)CO)c(CCCOC(=O)C(=C)C)c5)c(CC)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C53H69FO7/c1-7-37-13-15-40(16-14-37)41-17-19-42(20-18-41)43-21-24-49(50(54)32-43)44-22-23-48(39(8-2)29-44)47-30-45(11-9-26-60-52(57)35(3)4)51(59-28-25-38(33-55)34-56)46(31-47)12-10-27-61-53(58)36(5)6/h7,21-24,29-32,37-38,40-42,55-56H,1,3,5,8-20,25-28,33-34H2,2,4,6H3
• InChIKey: OUDUDDMEXGXATR-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.13
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 139383979) is 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5cc(CCCOC(=O)C(=C)C)c(OCCC(CO)CO)c(CCCOC(=O)C(=C)C)c5)c(CC)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is OUDUDDMEXGXATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H69FO7/c1-7-37-13-15-40(16-14-37)41-17-19-42(20-18-41)43-21-24-49(50(54)32-43)44-22-23-48(39(8-2)29-44)47-30-45(11-9-26-60-52(57)35(3)4)51(59-28-25-38(33-55)34-56)46(31-47)12-10-27-61-53(58)36(5)6/h7,21-24,29-32,37-38,40-42,55-56H,1,3,5,8-20,25-28,33-34H2,2,4,6H3.

What are the key properties of 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 837.13 g/mol, XLogP of 11.46, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 139383979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).