[2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate

C34H30O7 — CID 58471505

About [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate

[2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 58471505) has the molecular formula C34H30O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate
• PubChem CID: 58471505
• Molecular Formula: C34H30O7
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.20
• IUPAC Name: [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate
• SMILES: C=CC(=O)OCc1ccc(-c2ccc3cc(C(=O)Oc4ccc(OCOC(=O)C(=C)C)c(C)c4C)ccc3c2)cc1
• InChI: InChI=1S/C34H30O7/c1-6-32(35)38-19-24-7-9-25(10-8-24)26-11-12-28-18-29(14-13-27(28)17-26)34(37)41-31-16-15-30(22(4)23(31)5)39-20-40-33(36)21(2)3/h6-18H,1-2,19-20H2,3-5H3
• InChIKey: YLEGEBCXHFWNDC-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	7.03
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 [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate?

The IUPAC name of [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate (CID 58471505) is [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate.

What is the SMILES notation for [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate?

The canonical SMILES for [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate is C=CC(=O)OCc1ccc(-c2ccc3cc(C(=O)Oc4ccc(OCOC(=O)C(=C)C)c(C)c4C)ccc3c2)cc1.

What is the InChIKey of [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate?

The InChIKey is YLEGEBCXHFWNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O7/c1-6-32(35)38-19-24-7-9-25(10-8-24)26-11-12-28-18-29(14-13-27(28)17-26)34(37)41-31-16-15-30(22(4)23(31)5)39-20-40-33(36)21(2)3/h6-18H,1-2,19-20H2,3-5H3.

What are the key properties of [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate?

[2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 58471505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).