[4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane

C36H36F4O6 — CID 123420618

About [4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane

[4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane (PubChem CID 123420618) has the molecular formula C36H36F4O6 and a molecular weight of 640.67 g/mol. Its IUPAC name is [4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane.

Molecular Properties

• Compound Name: [4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane
• PubChem CID: 123420618
• Molecular Formula: C36H36F4O6
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.24
• IUPAC Name: [4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane
• SMILES: C=CC(=O)OCc1ccc(C(F)(F)Oc2ccc3cc(OC(F)(F)c4ccc(COC(=O)C=C)cc4)ccc3c2)cc1.CC.CC
• InChI: InChI=1S/C32H24F4O6.2C2H6/c1-3-29(37)39-19-21-5-11-25(12-6-21)31(33,34)41-27-15-9-24-18-28(16-10-23(24)17-27)42-32(35,36)26-13-7-22(8-14-26)20-40-30(38)4-2;2*1-2/h3-18H,1-2,19-20H2;2*1-2H3
• InChIKey: WDQZNFCIHTXBOS-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane (CID 123420618) is [4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane.

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

The canonical SMILES for [4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane is C=CC(=O)OCc1ccc(C(F)(F)Oc2ccc3cc(OC(F)(F)c4ccc(COC(=O)C=C)cc4)ccc3c2)cc1.CC.CC.

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

The InChIKey is WDQZNFCIHTXBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F4O6.2C2H6/c1-3-29(37)39-19-21-5-11-25(12-6-21)31(33,34)41-27-15-9-24-18-28(16-10-23(24)17-27)42-32(35,36)26-13-7-22(8-14-26)20-40-30(38)4-2;2*1-2/h3-18H,1-2,19-20H2;2*1-2H3.

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

[4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane has a molecular weight of 640.67 g/mol, XLogP of 9.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane is sourced from PubChem (CID 123420618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).