5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate

C46H61FO10 — CID 149118057

About 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate

5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate (PubChem CID 149118057) has the molecular formula C46H61FO10 and a molecular weight of 792.98 g/mol. Its IUPAC name is 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate
• PubChem CID: 149118057
• Molecular Formula: C46H61FO10
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.42
• IUPAC Name: 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCc1cc(-c2ccc(OCCOc3ccc(OCCCCCCCC)cc3)c(F)c2)ccc1OCC(CO)(CO)COC(=O)C(=C)C
• InChI: InChI=1S/C46H61FO10/c1-6-7-8-9-10-13-24-52-39-18-20-40(21-19-39)53-26-27-54-43-23-17-37(29-41(43)47)36-16-22-42(38(28-36)15-12-11-14-25-55-44(50)34(2)3)56-32-46(30-48,31-49)33-57-45(51)35(4)5/h16-23,28-29,48-49H,2,4,6-15,24-27,30-33H2,1,3,5H3
• InChIKey: QYYSSOAWEWESQR-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate?

The IUPAC name of 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate (CID 149118057) is 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate.

What is the SMILES notation for 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate?

The canonical SMILES for 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCc1cc(-c2ccc(OCCOc3ccc(OCCCCCCCC)cc3)c(F)c2)ccc1OCC(CO)(CO)COC(=O)C(=C)C.

What is the InChIKey of 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate?

The InChIKey is QYYSSOAWEWESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61FO10/c1-6-7-8-9-10-13-24-52-39-18-20-40(21-19-39)53-26-27-54-43-23-17-37(29-41(43)47)36-16-22-42(38(28-36)15-12-11-14-25-55-44(50)34(2)3)56-32-46(30-48,31-49)33-57-45(51)35(4)5/h16-23,28-29,48-49H,2,4,6-15,24-27,30-33H2,1,3,5H3.

What are the key properties of 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate?

5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate has a molecular weight of 792.98 g/mol, XLogP of 8.99, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 149118057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).