[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate

C35H28O6 — CID 118975632

About [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118975632) has the molecular formula C35H28O6 and a molecular weight of 544.60 g/mol. Its IUPAC name is [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118975632
• Molecular Formula: C35H28O6
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.19
• IUPAC Name: [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1cc(-c2ccc(OC(=O)C(=C)C)cc2)ccc1-c1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C35H28O6/c1-6-33(36)41-32-21-28(26-13-18-30(19-14-26)40-35(38)23(4)5)15-20-31(32)27-9-7-24(8-10-27)25-11-16-29(17-12-25)39-34(37)22(2)3/h6-21H,1-2,4H2,3,5H3
• InChIKey: JPYBLUYMRPVLSH-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 118975632) is [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1cc(-c2ccc(OC(=O)C(=C)C)cc2)ccc1-c1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1.

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

The InChIKey is JPYBLUYMRPVLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O6/c1-6-33(36)41-32-21-28(26-13-18-30(19-14-26)40-35(38)23(4)5)15-20-31(32)27-9-7-24(8-10-27)25-11-16-29(17-12-25)39-34(37)22(2)3/h6-21H,1-2,4H2,3,5H3.

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

[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 544.60 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118975632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).