[4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate

C38H30O9 — CID 118605445

About [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate

[4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate (PubChem CID 118605445) has the molecular formula C38H30O9 and a molecular weight of 630.65 g/mol. Its IUPAC name is [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate
• PubChem CID: 118605445
• Molecular Formula: C38H30O9
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.19
• IUPAC Name: [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(C#Cc2c(OC(=O)C=C)c(C)c(C#Cc3ccc(OCOC(=O)C(=C)C)cc3)c(C)c2OC(=O)C=C)cc1
• InChI: InChI=1S/C38H30O9/c1-8-33(39)45-30-19-13-28(14-20-30)16-22-32-36(46-34(40)9-2)25(6)31(26(7)37(32)47-35(41)10-3)21-15-27-11-17-29(18-12-27)43-23-44-38(42)24(4)5/h8-14,17-20H,1-4,23H2,5-7H3
• InChIKey: BNKNQIZDKNCKQJ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate (CID 118605445) is [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2c(OC(=O)C=C)c(C)c(C#Cc3ccc(OCOC(=O)C(=C)C)cc3)c(C)c2OC(=O)C=C)cc1.

What is the InChIKey of [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate?

The InChIKey is BNKNQIZDKNCKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O9/c1-8-33(39)45-30-19-13-28(14-20-30)16-22-32-36(46-34(40)9-2)25(6)31(26(7)37(32)47-35(41)10-3)21-15-27-11-17-29(18-12-27)43-23-44-38(42)24(4)5/h8-14,17-20H,1-4,23H2,5-7H3.

What are the key properties of [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate?

[4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate has a molecular weight of 630.65 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 118605445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).