[4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate

C39H30O7 — CID 118605818

About [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate

[4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118605818) has the molecular formula C39H30O7 and a molecular weight of 610.66 g/mol. Its IUPAC name is [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118605818
• Molecular Formula: C39H30O7
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.20
• IUPAC Name: [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(C#Cc2cc(C)c(-c3ccc(C(=O)c4ccc(OC(=O)C(=C)C)cc4)cc3)c(OC(=O)C(=C)C)c2)cc1
• InChI: InChI=1S/C39H30O7/c1-7-35(40)44-32-18-10-27(11-19-32)8-9-28-22-26(6)36(34(23-28)46-39(43)25(4)5)29-12-14-30(15-13-29)37(41)31-16-20-33(21-17-31)45-38(42)24(2)3/h7,10-23H,1-2,4H2,3,5-6H3
• InChIKey: DDNAZBVSZNRJQP-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate (CID 118605818) is [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2cc(C)c(-c3ccc(C(=O)c4ccc(OC(=O)C(=C)C)cc4)cc3)c(OC(=O)C(=C)C)c2)cc1.

What is the InChIKey of [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is DDNAZBVSZNRJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O7/c1-7-35(40)44-32-18-10-27(11-19-32)8-9-28-22-26(6)36(34(23-28)46-39(43)25(4)5)29-12-14-30(15-13-29)37(41)31-16-20-33(21-17-31)45-38(42)24(2)3/h7,10-23H,1-2,4H2,3,5-6H3.

What are the key properties of [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 610.66 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).