2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate

C29H27FO6 — CID 130255104

About 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate

2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 130255104) has the molecular formula C29H27FO6 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 130255104
• Molecular Formula: C29H27FO6
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.18
• IUPAC Name: 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOC(O)c1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(F)c3)cc2)cc1
• InChI: InChI=1S/C29H27FO6/c1-18(2)27(31)34-15-16-35-29(33)23-11-9-21(10-12-23)20-5-7-22(8-6-20)24-13-14-26(25(30)17-24)36-28(32)19(3)4/h5-14,17,29,33H,1,3,15-16H2,2,4H3
• InChIKey: GZGXZKLERDEZAV-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate (CID 130255104) is 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(O)c1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(F)c3)cc2)cc1.

What is the InChIKey of 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is GZGXZKLERDEZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FO6/c1-18(2)27(31)34-15-16-35-29(33)23-11-9-21(10-12-23)20-5-7-22(8-6-20)24-13-14-26(25(30)17-24)36-28(32)19(3)4/h5-14,17,29,33H,1,3,15-16H2,2,4H3.

What are the key properties of 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate?

2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 490.53 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 130255104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).