[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate

C35H32O8 — CID 58471478

About [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate

[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate (PubChem CID 58471478) has the molecular formula C35H32O8 and a molecular weight of 580.63 g/mol. Its IUPAC name is [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate.

Molecular Properties

• Compound Name: [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
• PubChem CID: 58471478
• Molecular Formula: C35H32O8
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.21
• IUPAC Name: [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
• SMILES: C=C(C)C(=O)OCOc1ccc2cc(-c3ccc(C(=O)Oc4cc(C)c(OCOC(=O)C(=C)C)c(C)c4)cc3)ccc2c1
• InChI: InChI=1S/C35H32O8/c1-21(2)33(36)41-19-39-30-14-13-28-17-27(11-12-29(28)18-30)25-7-9-26(10-8-25)35(38)43-31-15-23(5)32(24(6)16-31)40-20-42-34(37)22(3)4/h7-18H,1,3,19-20H2,2,4-6H3
• InChIKey: LQNLZJNWFHRBCN-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate?

The IUPAC name of [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate (CID 58471478) is [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate.

What is the SMILES notation for [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate?

The canonical SMILES for [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate is C=C(C)C(=O)OCOc1ccc2cc(-c3ccc(C(=O)Oc4cc(C)c(OCOC(=O)C(=C)C)c(C)c4)cc3)ccc2c1.

What is the InChIKey of [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate?

The InChIKey is LQNLZJNWFHRBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O8/c1-21(2)33(36)41-19-39-30-14-13-28-17-27(11-12-29(28)18-30)25-7-9-26(10-8-25)35(38)43-31-15-23(5)32(24(6)16-31)40-20-42-34(37)22(3)4/h7-18H,1,3,19-20H2,2,4-6H3.

What are the key properties of [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate?

[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate has a molecular weight of 580.63 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate is sourced from PubChem (CID 58471478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).