3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate

C36H45FO8S — CID 153465184

About 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate

3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 153465184) has the molecular formula C36H45FO8S and a molecular weight of 656.81 g/mol. Its IUPAC name is 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 153465184
• Molecular Formula: C36H45FO8S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.28
• IUPAC Name: 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCC1(COc2ccc(-c3ccc(OCCCCCCCC)c(F)c3)cc2CCCOC(=O)C(=C)C)COC(=S)OC1
• InChI: InChI=1S/C36H45FO8S/c1-5-7-8-9-10-11-18-40-32-17-15-28(21-30(32)37)27-14-16-31(29(20-27)13-12-19-41-34(39)26(3)4)42-22-36(23-43-33(38)6-2)24-44-35(46)45-25-36/h6,14-17,20-21H,2-3,5,7-13,18-19,22-25H2,1,4H3
• InChIKey: ULRKDROLAZKUDV-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 89.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate (CID 153465184) is 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate is C=CC(=O)OCC1(COc2ccc(-c3ccc(OCCCCCCCC)c(F)c3)cc2CCCOC(=O)C(=C)C)COC(=S)OC1.

What is the InChIKey of 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is ULRKDROLAZKUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FO8S/c1-5-7-8-9-10-11-18-40-32-17-15-28(21-30(32)37)27-14-16-31(29(20-27)13-12-19-41-34(39)26(3)4)42-22-36(23-43-33(38)6-2)24-44-35(46)45-25-36/h6,14-17,20-21H,2-3,5,7-13,18-19,22-25H2,1,4H3.

What are the key properties of 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate?

3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 656.81 g/mol, XLogP of 7.71, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-fluoro-4-octoxyphenyl)-2-[[5-(prop-2-enoyloxymethyl)-2-sulfanylidene-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 153465184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).