[4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate

C34H33FO8 — CID 147663401

About [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate

[4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate (PubChem CID 147663401) has the molecular formula C34H33FO8 and a molecular weight of 588.63 g/mol. Its IUPAC name is [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate
• PubChem CID: 147663401
• Molecular Formula: C34H33FO8
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.22
• IUPAC Name: [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3cc(F)c(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(COC)c2)cc1COC
• InChI: InChI=1S/C34H33FO8/c1-19(2)32(36)41-29-12-10-23(14-26(29)18-40-8)22-9-11-27(25(13-22)17-39-7)24-15-28(35)31(43-34(38)21(5)6)30(16-24)42-33(37)20(3)4/h9-16H,1,3,5,17-18H2,2,4,6-8H3
• InChIKey: GLUWMVGCTMIRPZ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate (CID 147663401) is [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3cc(F)c(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(COC)c2)cc1COC.

What is the InChIKey of [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate?

The InChIKey is GLUWMVGCTMIRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FO8/c1-19(2)32(36)41-29-12-10-23(14-26(29)18-40-8)22-9-11-27(25(13-22)17-39-7)24-15-28(35)31(43-34(38)21(5)6)30(16-24)42-33(37)20(3)4/h9-16H,1,3,5,17-18H2,2,4,6-8H3.

What are the key properties of [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate?

[4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 588.63 g/mol, XLogP of 6.90, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-fluoro-4,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-(methoxymethyl)phenyl]-2-(methoxymethyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 147663401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).