[2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate

C29H35FO6 — CID 155420683

About [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate

[2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate (PubChem CID 155420683) has the molecular formula C29H35FO6 and a molecular weight of 498.59 g/mol. Its IUPAC name is [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate
• PubChem CID: 155420683
• Molecular Formula: C29H35FO6
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(C)(C)C)Cc1ccc(-c2ccc(OC(O)C(=C)C)c(F)c2)cc1
• InChI: InChI=1S/C29H35FO6/c1-18(2)26(31)34-16-21(17-35-28(33)29(5,6)7)14-20-8-10-22(11-9-20)23-12-13-25(24(30)15-23)36-27(32)19(3)4/h8-13,15,21,27,32H,1,3,14,16-17H2,2,4-7H3
• InChIKey: YDBPIPJMRSZQCZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate (CID 155420683) is [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate is C=C(C)C(=O)OCC(COC(=O)C(C)(C)C)Cc1ccc(-c2ccc(OC(O)C(=C)C)c(F)c2)cc1.

What is the InChIKey of [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate?

The InChIKey is YDBPIPJMRSZQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FO6/c1-18(2)26(31)34-16-21(17-35-28(33)29(5,6)7)14-20-8-10-22(11-9-20)23-12-13-25(24(30)15-23)36-27(32)19(3)4/h8-13,15,21,27,32H,1,3,14,16-17H2,2,4-7H3.

What are the key properties of [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate?

[2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate has a molecular weight of 498.59 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155420683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).