[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane

C43H46F6O10 — CID 158221580

About [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane

[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane (PubChem CID 158221580) has the molecular formula C43H46F6O10 and a molecular weight of 836.82 g/mol. Its IUPAC name is [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane.

Molecular Properties

• Compound Name: [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane
• PubChem CID: 158221580
• Molecular Formula: C43H46F6O10
• Molecular Weight: 836.82 g/mol
• Exact Mass: 836.30
• IUPAC Name: [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane
• SMILES: C.C.C.C.C=CC(=O)OCOc1ccc(CC(=O)Oc2ccc(C(c3ccc(OC(=O)Cc4ccc(OCOC(=O)C=C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C39H30F6O10.4CH4/c1-3-33(46)52-23-50-29-13-5-25(6-14-29)21-35(48)54-31-17-9-27(10-18-31)37(38(40,41)42,39(43,44)45)28-11-19-32(20-12-28)55-36(49)22-26-7-15-30(16-8-26)51-24-53-34(47)4-2;;;;/h3-20H,1-2,21-24H2;4*1H4
• InChIKey: GDHPDZRLEVWFRC-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.82
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane?

The IUPAC name of [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane (CID 158221580) is [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane.

What is the SMILES notation for [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane?

The canonical SMILES for [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane is C.C.C.C.C=CC(=O)OCOc1ccc(CC(=O)Oc2ccc(C(c3ccc(OC(=O)Cc4ccc(OCOC(=O)C=C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane?

The InChIKey is GDHPDZRLEVWFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F6O10.4CH4/c1-3-33(46)52-23-50-29-13-5-25(6-14-29)21-35(48)54-31-17-9-27(10-18-31)37(38(40,41)42,39(43,44)45)28-11-19-32(20-12-28)55-36(49)22-26-7-15-30(16-8-26)51-24-53-34(47)4-2;;;;/h3-20H,1-2,21-24H2;4*1H4.

What are the key properties of [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane?

[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane has a molecular weight of 836.82 g/mol, XLogP of 10.07, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane is sourced from PubChem (CID 158221580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).