[4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane

C36H36F4O6 — CID 123721968

About [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane

[4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane (PubChem CID 123721968) has the molecular formula C36H36F4O6 and a molecular weight of 640.67 g/mol. Its IUPAC name is [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane.

Molecular Properties

• Compound Name: [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
• PubChem CID: 123721968
• Molecular Formula: C36H36F4O6
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.24
• IUPAC Name: [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
• SMILES: C=C(C)C(=O)Oc1ccc(C(F)(F)Oc2ccc3cc(OC(F)(F)c4ccc(OC(=O)C(=C)C)cc4)ccc3c2)cc1.CC.CC
• InChI: InChI=1S/C32H24F4O6.2C2H6/c1-19(2)29(37)39-25-13-7-23(8-14-25)31(33,34)41-27-11-5-22-18-28(12-6-21(22)17-27)42-32(35,36)24-9-15-26(16-10-24)40-30(38)20(3)4;2*1-2/h5-18H,1,3H2,2,4H3;2*1-2H3
• InChIKey: YMQJEUSMVYNNNO-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane?

The IUPAC name of [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane (CID 123721968) is [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane.

What is the SMILES notation for [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane?

The canonical SMILES for [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane is C=C(C)C(=O)Oc1ccc(C(F)(F)Oc2ccc3cc(OC(F)(F)c4ccc(OC(=O)C(=C)C)cc4)ccc3c2)cc1.CC.CC.

What is the InChIKey of [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane?

The InChIKey is YMQJEUSMVYNNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F4O6.2C2H6/c1-19(2)29(37)39-25-13-7-23(8-14-25)31(33,34)41-27-11-5-22-18-28(12-6-21(22)17-27)42-32(35,36)24-9-15-26(16-10-24)40-30(38)20(3)4;2*1-2/h5-18H,1,3H2,2,4H3;2*1-2H3.

What are the key properties of [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane?

[4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane has a molecular weight of 640.67 g/mol, XLogP of 10.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane is sourced from PubChem (CID 123721968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).