[4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate

C44H56N2O9 — CID 132540686

About [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate

[4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate (PubChem CID 132540686) has the molecular formula C44H56N2O9 and a molecular weight of 756.94 g/mol. Its IUPAC name is [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate.

Molecular Properties

• Compound Name: [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate
• PubChem CID: 132540686
• Molecular Formula: C44H56N2O9
• Molecular Weight: 756.94 g/mol
• Exact Mass: 756.40
• IUPAC Name: [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate
• SMILES: C=CC(=O)OCCCCCCCCCCOc1cc(C)c(/N=N/c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)C(=O)OCCCCCC)cc3)cc2)c(C)c1
• InChI: InChI=1S/C44H56N2O9/c1-6-8-9-16-29-53-42(48)34(5)54-43(49)36-21-25-38(26-22-36)55-44(50)35-19-23-37(24-20-35)45-46-41-32(3)30-39(31-33(41)4)51-27-17-14-12-10-11-13-15-18-28-52-40(47)7-2/h7,19-26,30-31,34H,2,6,8-18,27-29H2,1,3-5H3/b46-45+/t34-/m1/s1
• InChIKey: HZQUCFAKFDKGMI-QCHFAUGWSA-N
• XLogP: 10.84
• TPSA: 139.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.94
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate?

The IUPAC name of [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate (CID 132540686) is [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate.

What is the SMILES notation for [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate?

The canonical SMILES for [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate is C=CC(=O)OCCCCCCCCCCOc1cc(C)c(/N=N/c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)C(=O)OCCCCCC)cc3)cc2)c(C)c1.

What is the InChIKey of [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate?

The InChIKey is HZQUCFAKFDKGMI-QCHFAUGWSA-N. The full InChI is InChI=1S/C44H56N2O9/c1-6-8-9-16-29-53-42(48)34(5)54-43(49)36-21-25-38(26-22-36)55-44(50)35-19-23-37(24-20-35)45-46-41-32(3)30-39(31-33(41)4)51-27-17-14-12-10-11-13-15-18-28-52-40(47)7-2/h7,19-26,30-31,34H,2,6,8-18,27-29H2,1,3-5H3/b46-45+/t34-/m1/s1.

What are the key properties of [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate?

[4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate has a molecular weight of 756.94 g/mol, XLogP of 10.84, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate is sourced from PubChem (CID 132540686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).