[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate

C36H34O8 — CID 118907637

About [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate

[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate (PubChem CID 118907637) has the molecular formula C36H34O8 and a molecular weight of 594.66 g/mol. Its IUPAC name is [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate
• PubChem CID: 118907637
• Molecular Formula: C36H34O8
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.23
• IUPAC Name: [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)/C(C)=C\C)c(OC(=O)/C(C)=C\C)c3)cc2)cc1OC(=O)C(=C)C
• InChI: InChI=1S/C36H34O8/c1-9-23(7)35(39)42-30-18-16-28(20-32(30)44-36(40)24(8)10-2)26-13-11-25(12-14-26)27-15-17-29(41-33(37)21(3)4)31(19-27)43-34(38)22(5)6/h9-20H,3,5H2,1-2,4,6-8H3/b23-9-,24-10-
• InChIKey: LQZCPWCLDBFOSV-RJVPWCEXSA-N
• XLogP: 7.73
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate (CID 118907637) is [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)/C(C)=C\C)c(OC(=O)/C(C)=C\C)c3)cc2)cc1OC(=O)C(=C)C.

What is the InChIKey of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate?

The InChIKey is LQZCPWCLDBFOSV-RJVPWCEXSA-N. The full InChI is InChI=1S/C36H34O8/c1-9-23(7)35(39)42-30-18-16-28(20-32(30)44-36(40)24(8)10-2)26-13-11-25(12-14-26)27-15-17-29(41-33(37)21(3)4)31(19-27)43-34(38)22(5)6/h9-20H,3,5H2,1-2,4,6-8H3/b23-9-,24-10-.

What are the key properties of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate?

[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate has a molecular weight of 594.66 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 118907637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).