[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

C39H36O9 — CID 146669142

About [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 146669142) has the molecular formula C39H36O9 and a molecular weight of 648.71 g/mol. Its IUPAC name is [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
• PubChem CID: 146669142
• Molecular Formula: C39H36O9
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.24
• IUPAC Name: [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
• SMILES: C=C(COC)C(=O)Oc1ccc(-c2ccc(-c3cc(-c4ccc(OC(=O)C(=C)COC)cc4)ccc3OC(=O)C(=C)COC)cc2)cc1
• InChI: InChI=1S/C39H36O9/c1-25(22-43-4)37(40)46-33-16-11-29(12-17-33)28-7-9-31(10-8-28)35-21-32(15-20-36(35)48-39(42)27(3)24-45-6)30-13-18-34(19-14-30)47-38(41)26(2)23-44-5/h7-21H,1-3,22-24H2,4-6H3
• InChIKey: BFINIRTZXXLQQZ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

The IUPAC name of [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (CID 146669142) is [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

The canonical SMILES for [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)Oc1ccc(-c2ccc(-c3cc(-c4ccc(OC(=O)C(=C)COC)cc4)ccc3OC(=O)C(=C)COC)cc2)cc1.

What is the InChIKey of [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

The InChIKey is BFINIRTZXXLQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O9/c1-25(22-43-4)37(40)46-33-16-11-29(12-17-33)28-7-9-31(10-8-28)35-21-32(15-20-36(35)48-39(42)27(3)24-45-6)30-13-18-34(19-14-30)47-38(41)26(2)23-44-5/h7-21H,1-3,22-24H2,4-6H3.

What are the key properties of [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?

[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 648.71 g/mol, XLogP of 7.01, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146669142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).