[(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate

C29H26O7 — CID 89210884

About [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate

[(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 89210884) has the molecular formula C29H26O7 and a molecular weight of 486.52 g/mol. Its IUPAC name is [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
• PubChem CID: 89210884
• Molecular Formula: C29H26O7
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.17
• IUPAC Name: [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
• SMILES: C=C(C)C(=O)COc1ccc2cc(/C=C/OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)ccc2c1
• InChI: InChI=1S/C29H26O7/c1-19(2)27(30)17-34-26-12-9-23-15-21(5-6-24(23)16-26)13-14-33-29(32)22-7-10-25(11-8-22)35-18-36-28(31)20(3)4/h5-16H,1,3,17-18H2,2,4H3/b14-13+
• InChIKey: KQCPGZBBHVQDFJ-BUHFOSPRSA-N
• XLogP: 5.65
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 89210884) is [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)COc1ccc2cc(/C=C/OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)ccc2c1.

What is the InChIKey of [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The InChIKey is KQCPGZBBHVQDFJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H26O7/c1-19(2)27(30)17-34-26-12-9-23-15-21(5-6-24(23)16-26)13-14-33-29(32)22-7-10-25(11-8-22)35-18-36-28(31)20(3)4/h5-16H,1,3,17-18H2,2,4H3/b14-13+.

What are the key properties of [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

[(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 486.52 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 89210884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).