[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate

C40H40O9 — CID 59629928

About [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate

[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate (PubChem CID 59629928) has the molecular formula C40H40O9 and a molecular weight of 664.75 g/mol. Its IUPAC name is [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
• PubChem CID: 59629928
• Molecular Formula: C40H40O9
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.27
• IUPAC Name: [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc4cc(OC(=O)C(=C)C)ccc4c3)c(CCC)c2)cc1
• InChI: InChI=1S/C40H40O9/c1-5-11-31-26-35(48-39(43)28-14-17-33(18-15-28)45-22-9-7-8-10-23-46-37(41)6-2)20-21-36(31)49-40(44)32-13-12-30-25-34(19-16-29(30)24-32)47-38(42)27(3)4/h6,12-21,24-26H,2-3,5,7-11,22-23H2,1,4H3
• InChIKey: IKNREBULESAIMN-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate?

The IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate (CID 59629928) is [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate.

What is the SMILES notation for [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate?

The canonical SMILES for [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc4cc(OC(=O)C(=C)C)ccc4c3)c(CCC)c2)cc1.

What is the InChIKey of [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate?

The InChIKey is IKNREBULESAIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O9/c1-5-11-31-26-35(48-39(43)28-14-17-33(18-15-28)45-22-9-7-8-10-23-46-37(41)6-2)20-21-36(31)49-40(44)32-13-12-30-25-34(19-16-29(30)24-32)47-38(42)27(3)4/h6,12-21,24-26H,2-3,5,7-11,22-23H2,1,4H3.

What are the key properties of [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate?

[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate has a molecular weight of 664.75 g/mol, XLogP of 8.38, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59629928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).