1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate

C48H72Cl2N2O10 — CID 21344536

About 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate

1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate (PubChem CID 21344536) has the molecular formula C48H72Cl2N2O10 and a molecular weight of 908.01 g/mol. Its IUPAC name is 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

• Compound Name: 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate
• PubChem CID: 21344536
• Molecular Formula: C48H72Cl2N2O10
• Molecular Weight: 908.01 g/mol
• Exact Mass: 906.46
• IUPAC Name: 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate
• SMILES: CCCCCCCCCCCCOOCC(C)OC(=O)c1ccc(Cl)c(NC(=O)C(C)C(=O)Nc2cc(C(=O)OC(C)C(=O)OCCCCCCCCCCCC)ccc2Cl)c1
• InChI: InChI=1S/C48H72Cl2N2O10/c1-6-8-10-12-14-16-18-20-22-24-30-58-46(55)37(5)62-48(57)39-27-29-41(50)43(33-39)52-45(54)36(4)44(53)51-42-32-38(26-28-40(42)49)47(56)61-35(3)34-60-59-31-25-23-21-19-17-15-13-11-9-7-2/h26-29,32-33,35-37H,6-25,30-31,34H2,1-5H3,(H,51,53)(H,52,54)
• InChIKey: ATPGHYXDKSMZOF-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 155.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.01
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate?

The IUPAC name of 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate (CID 21344536) is 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate.

What is the SMILES notation for 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate?

The canonical SMILES for 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate is CCCCCCCCCCCCOOCC(C)OC(=O)c1ccc(Cl)c(NC(=O)C(C)C(=O)Nc2cc(C(=O)OC(C)C(=O)OCCCCCCCCCCCC)ccc2Cl)c1.

What is the InChIKey of 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate?

The InChIKey is ATPGHYXDKSMZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72Cl2N2O10/c1-6-8-10-12-14-16-18-20-22-24-30-58-46(55)37(5)62-48(57)39-27-29-41(50)43(33-39)52-45(54)36(4)44(53)51-42-32-38(26-28-40(42)49)47(56)61-35(3)34-60-59-31-25-23-21-19-17-15-13-11-9-7-2/h26-29,32-33,35-37H,6-25,30-31,34H2,1-5H3,(H,51,53)(H,52,54).

What are the key properties of 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate?

1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 908.01 g/mol, XLogP of 12.63, 34 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 21344536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).