[6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate

C32H26O7 — CID 58471467

About [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate

[6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 58471467) has the molecular formula C32H26O7 and a molecular weight of 522.55 g/mol. Its IUPAC name is [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
• PubChem CID: 58471467
• Molecular Formula: C32H26O7
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.17
• IUPAC Name: [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
• SMILES: C=CC(=O)OCc1ccc(-c2ccc3cc(OC(=O)c4ccc(OCOC(=O)C(=C)C)cc4)ccc3c2)cc1
• InChI: InChI=1S/C32H26O7/c1-4-30(33)36-19-22-5-7-23(8-6-22)25-9-10-27-18-29(16-13-26(27)17-25)39-32(35)24-11-14-28(15-12-24)37-20-38-31(34)21(2)3/h4-18H,1-2,19-20H2,3H3
• InChIKey: MIJLFQNFSDFPPN-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 58471467) is [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCc1ccc(-c2ccc3cc(OC(=O)c4ccc(OCOC(=O)C(=C)C)cc4)ccc3c2)cc1.

What is the InChIKey of [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The InChIKey is MIJLFQNFSDFPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O7/c1-4-30(33)36-19-22-5-7-23(8-6-22)25-9-10-27-18-29(16-13-26(27)17-25)39-32(35)24-11-14-28(15-12-24)37-20-38-31(34)21(2)3/h4-18H,1-2,19-20H2,3H3.

What are the key properties of [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

[6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 522.55 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 58471467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).