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

C33H28O9 — CID 58471412

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

[2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 58471412) has the molecular formula C33H28O9 and a molecular weight of 568.58 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
• PubChem CID: 58471412
• Molecular Formula: C33H28O9
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.17
• IUPAC Name: [2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
• SMILES: C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc4cc(OCOC(=O)C(=C)C)ccc4c3)cc2CO)cc1
• InChI: InChI=1S/C33H28O9/c1-4-31(35)40-19-38-28-11-7-22(8-12-28)33(37)42-30-14-10-25(16-27(30)18-34)23-5-6-26-17-29(13-9-24(26)15-23)39-20-41-32(36)21(2)3/h4-17,34H,1-2,18-20H2,3H3
• InChIKey: OETFDNDXVXGOCM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

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

The IUPAC name of [2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate (CID 58471412) is [2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate.

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

The canonical SMILES for [2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc4cc(OCOC(=O)C(=C)C)ccc4c3)cc2CO)cc1.

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

The InChIKey is OETFDNDXVXGOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O9/c1-4-31(35)40-19-38-28-11-7-22(8-12-28)33(37)42-30-14-10-25(16-27(30)18-34)23-5-6-26-17-29(13-9-24(26)15-23)39-20-41-32(36)21(2)3/h4-17,34H,1-2,18-20H2,3H3.

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

[2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 568.58 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 58471412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).