[3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate

C39H30O11 — CID 59181104

About [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate

[3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate (PubChem CID 59181104) has the molecular formula C39H30O11 and a molecular weight of 674.66 g/mol. Its IUPAC name is [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
• PubChem CID: 59181104
• Molecular Formula: C39H30O11
• Molecular Weight: 674.66 g/mol
• Exact Mass: 674.18
• IUPAC Name: [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
• SMILES: C=CC(=O)OCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCOC(=O)C(=C)C)ccc5c4)c(C(C)=O)c3)ccc2c1
• InChI: InChI=1S/C39H30O11/c1-5-36(41)47-21-45-31-12-10-25-16-29(8-6-27(25)18-31)38(43)49-33-14-15-35(34(20-33)24(4)40)50-39(44)30-9-7-28-19-32(13-11-26(28)17-30)46-22-48-37(42)23(2)3/h5-20H,1-2,21-22H2,3-4H3
• InChIKey: MFSNFUIWBMLHSO-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate?

The IUPAC name of [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate (CID 59181104) is [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate.

What is the SMILES notation for [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate?

The canonical SMILES for [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate is C=CC(=O)OCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCOC(=O)C(=C)C)ccc5c4)c(C(C)=O)c3)ccc2c1.

What is the InChIKey of [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate?

The InChIKey is MFSNFUIWBMLHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O11/c1-5-36(41)47-21-45-31-12-10-25-16-29(8-6-27(25)18-31)38(43)49-33-14-15-35(34(20-33)24(4)40)50-39(44)30-9-7-28-19-32(13-11-26(28)17-30)46-22-48-37(42)23(2)3/h5-20H,1-2,21-22H2,3-4H3.

What are the key properties of [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate?

[3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate has a molecular weight of 674.66 g/mol, XLogP of 7.16, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59181104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).