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

C30H37FO6 — CID 167074535

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

[2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate (PubChem CID 167074535) has the molecular formula C30H37FO6 and a molecular weight of 512.62 g/mol. Its IUPAC name is [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate
• PubChem CID: 167074535
• Molecular Formula: C30H37FO6
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate
• SMILES: C=C(C)COCOCC(COC(=O)C(C)(C)C)Cc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)cc1
• InChI: InChI=1S/C30H37FO6/c1-20(2)16-34-19-35-17-23(18-36-29(33)30(5,6)7)14-22-8-10-24(11-9-22)25-12-13-27(26(31)15-25)37-28(32)21(3)4/h8-13,15,23H,1,3,14,16-19H2,2,4-7H3
• InChIKey: BNWYLLLOGHWGKJ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
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': 'isolated_alkene', '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-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate (CID 167074535) is [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate is C=C(C)COCOCC(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-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate?

The InChIKey is BNWYLLLOGHWGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FO6/c1-20(2)16-34-19-35-17-23(18-36-29(33)30(5,6)7)14-22-8-10-24(11-9-22)25-12-13-27(26(31)15-25)37-28(32)21(3)4/h8-13,15,23H,1,3,14,16-19H2,2,4-7H3.

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

[2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate has a molecular weight of 512.62 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 167074535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).