[5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate

C36H49FO8 — CID 154968328

About [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate

[5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 154968328) has the molecular formula C36H49FO8 and a molecular weight of 628.78 g/mol. Its IUPAC name is [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 154968328
• Molecular Formula: C36H49FO8
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.34
• IUPAC Name: [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1cc(-c2ccc(OCCCCCCCC)c(F)c2)cc(COC(=O)C(=C)C)c1OCC(COC)COC
• InChI: InChI=1S/C36H49FO8/c1-8-9-10-11-12-13-16-42-33-15-14-28(19-32(33)37)29-17-30(23-44-35(38)25(2)3)34(43-22-27(20-40-6)21-41-7)31(18-29)24-45-36(39)26(4)5/h14-15,17-19,27H,2,4,8-13,16,20-24H2,1,3,5-7H3
• InChIKey: RYNPJIRIFCNAFP-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate (CID 154968328) is [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(OCCCCCCCC)c(F)c2)cc(COC(=O)C(=C)C)c1OCC(COC)COC.

What is the InChIKey of [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is RYNPJIRIFCNAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FO8/c1-8-9-10-11-12-13-16-42-33-15-14-28(19-32(33)37)29-17-30(23-44-35(38)25(2)3)34(43-22-27(20-40-6)21-41-7)31(18-29)24-45-36(39)26(4)5/h14-15,17-19,27H,2,4,8-13,16,20-24H2,1,3,5-7H3.

What are the key properties of [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?

[5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 628.78 g/mol, XLogP of 7.76, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-fluoro-4-octoxyphenyl)-2-[3-methoxy-2-(methoxymethyl)propoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 154968328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).