2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate

C31H39FO7 — CID 139442882

About 2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate

2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 139442882) has the molecular formula C31H39FO7 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 139442882
• Molecular Formula: C31H39FO7
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.27
• IUPAC Name: 2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1cc(OCC2COC(=O)OC2)ccc1-c1ccc(OCCCCCCCC)c(F)c1
• InChI: InChI=1S/C31H39FO7/c1-4-5-6-7-8-9-15-35-29-13-10-24(18-28(29)32)27-12-11-26(37-19-23-20-38-31(34)39-21-23)17-25(27)14-16-36-30(33)22(2)3/h10-13,17-18,23H,2,4-9,14-16,19-21H2,1,3H3
• InChIKey: UNEAGKMMPHBKEB-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate (CID 139442882) is 2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(OCC2COC(=O)OC2)ccc1-c1ccc(OCCCCCCCC)c(F)c1.

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

The InChIKey is UNEAGKMMPHBKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FO7/c1-4-5-6-7-8-9-15-35-29-13-10-24(18-28(29)32)27-12-11-26(37-19-23-20-38-31(34)39-21-23)17-25(27)14-16-36-30(33)22(2)3/h10-13,17-18,23H,2,4-9,14-16,19-21H2,1,3H3.

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

2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 542.64 g/mol, XLogP of 7.06, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139442882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).