[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate

C32H26O6 — CID 118605386

About [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate

[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118605386) has the molecular formula C32H26O6 and a molecular weight of 506.55 g/mol. Its IUPAC name is [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118605386
• Molecular Formula: C32H26O6
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.17
• IUPAC Name: [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1cc(C#Cc2ccc(OC(=O)C(=C)C)cc2)c(C)cc1-c1ccc(OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C32H26O6/c1-7-30(33)38-29-19-25(11-8-23-9-14-26(15-10-23)36-31(34)20(2)3)22(6)18-28(29)24-12-16-27(17-13-24)37-32(35)21(4)5/h7,9-10,12-19H,1-2,4H2,3,5-6H3
• InChIKey: SECZWRUFDXSNFX-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	6.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate (CID 118605386) is [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1cc(C#Cc2ccc(OC(=O)C(=C)C)cc2)c(C)cc1-c1ccc(OC(=O)C(=C)C)cc1.

What is the InChIKey of [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is SECZWRUFDXSNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O6/c1-7-30(33)38-29-19-25(11-8-23-9-14-26(15-10-23)36-31(34)20(2)3)22(6)18-28(29)24-12-16-27(17-13-24)37-32(35)21(4)5/h7,9-10,12-19H,1-2,4H2,3,5-6H3.

What are the key properties of [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 506.55 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).