[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate

C30H32O7 — CID 138636794

About [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate

[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 138636794) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 138636794
• Molecular Formula: C30H32O7
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.21
• IUPAC Name: [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate
• SMILES: C=C(C)C(=O)Oc1ccc(OCCOc2ccc(-c3ccc(OC(=O)C(C)(C)C)cc3)cc2OC)cc1
• InChI: InChI=1S/C30H32O7/c1-20(2)28(31)36-24-14-12-23(13-15-24)34-17-18-35-26-16-9-22(19-27(26)33-6)21-7-10-25(11-8-21)37-29(32)30(3,4)5/h7-16,19H,1,17-18H2,2-6H3
• InChIKey: OIGNYTOYQHJNPD-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	6.25
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate (CID 138636794) is [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1ccc(OCCOc2ccc(-c3ccc(OC(=O)C(C)(C)C)cc3)cc2OC)cc1.

What is the InChIKey of [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is OIGNYTOYQHJNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O7/c1-20(2)28(31)36-24-14-12-23(13-15-24)34-17-18-35-26-16-9-22(19-27(26)33-6)21-7-10-25(11-8-21)37-29(32)30(3,4)5/h7-16,19H,1,17-18H2,2-6H3.

What are the key properties of [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate?

[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 504.58 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 138636794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).