3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C52H69FO7 — CID 155425595

About 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155425595) has the molecular formula C52H69FO7 and a molecular weight of 825.11 g/mol. Its IUPAC name is 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 155425595
• Molecular Formula: C52H69FO7
• Molecular Weight: 825.11 g/mol
• Exact Mass: 824.50
• IUPAC Name: 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(CC)c(CCCOC(=O)C(=C)C)c1OCC1COC(C)(C)OC1
• InChI: InChI=1S/C52H69FO7/c1-9-11-12-15-37-18-20-39(21-19-37)42-26-27-45(48(53)31-42)40-22-24-41(25-23-40)47-30-43(16-13-28-56-50(54)35(3)4)49(58-32-38-33-59-52(7,8)60-34-38)46(44(47)10-2)17-14-29-57-51(55)36(5)6/h22-27,30-31,37-39H,3,5,9-21,28-29,32-34H2,1-2,4,6-8H3
• InChIKey: UJXDUYJQCJEANS-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.11
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 155425595) is 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(CC)c(CCCOC(=O)C(=C)C)c1OCC1COC(C)(C)OC1.

What is the InChIKey of 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is UJXDUYJQCJEANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69FO7/c1-9-11-12-15-37-18-20-39(21-19-37)42-26-27-45(48(53)31-42)40-22-24-41(25-23-40)47-30-43(16-13-28-56-50(54)35(3)4)49(58-32-38-33-59-52(7,8)60-34-38)46(44(47)10-2)17-14-29-57-51(55)36(5)6/h22-27,30-31,37-39H,3,5,9-21,28-29,32-34H2,1-2,4,6-8H3.

What are the key properties of 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 825.11 g/mol, XLogP of 12.46, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-4-ethyl-5-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155425595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).