phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate

C60H77Cl2N5O12 — CID 54443043

About phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate

phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate (PubChem CID 54443043) has the molecular formula C60H77Cl2N5O12 and a molecular weight of 1131.20 g/mol. Its IUPAC name is phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate.

Molecular Properties

• Compound Name: phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate
• PubChem CID: 54443043
• Molecular Formula: C60H77Cl2N5O12
• Molecular Weight: 1131.20 g/mol
• Exact Mass: 1129.49
• IUPAC Name: phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate
• SMILES: CCCCCCCCCCCCOC(=O)C(C)OOCc1ccc(Cl)c(NC(=O)C(C(=O)Nc2cc(C(=O)OC(C)C(=O)OCCCCCCCCCCCC)ccc2Cl)n2nnc3cc(C(=O)Oc4ccccc4)ccc32)c1
• InChI: InChI=1S/C60H77Cl2N5O12/c1-5-7-9-11-13-15-17-19-21-26-36-74-57(70)42(3)77-59(72)45-31-34-49(62)51(39-45)64-56(69)54(67-53-35-32-46(40-52(53)65-66-67)60(73)78-47-28-24-23-25-29-47)55(68)63-50-38-44(30-33-48(50)61)41-76-79-43(4)58(71)75-37-27-22-20-18-16-14-12-10-8-6-2/h23-25,28-35,38-40,42-43,54H,5-22,26-27,36-37,41H2,1-4H3,(H,63,68)(H,64,69)
• InChIKey: VNOCSFUVXFPXIZ-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 212.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.20
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate?

The IUPAC name of phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate (CID 54443043) is phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate.

What is the SMILES notation for phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate?

The canonical SMILES for phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate is CCCCCCCCCCCCOC(=O)C(C)OOCc1ccc(Cl)c(NC(=O)C(C(=O)Nc2cc(C(=O)OC(C)C(=O)OCCCCCCCCCCCC)ccc2Cl)n2nnc3cc(C(=O)Oc4ccccc4)ccc32)c1.

What is the InChIKey of phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate?

The InChIKey is VNOCSFUVXFPXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H77Cl2N5O12/c1-5-7-9-11-13-15-17-19-21-26-36-74-57(70)42(3)77-59(72)45-31-34-49(62)51(39-45)64-56(69)54(67-53-35-32-46(40-52(53)65-66-67)60(73)78-47-28-24-23-25-29-47)55(68)63-50-38-44(30-33-48(50)61)41-76-79-43(4)58(71)75-37-27-22-20-18-16-14-12-10-8-6-2/h23-25,28-35,38-40,42-43,54H,5-22,26-27,36-37,41H2,1-4H3,(H,63,68)(H,64,69).

What are the key properties of phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate?

phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate has a molecular weight of 1131.20 g/mol, XLogP of 14.09, 37 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate is sourced from PubChem (CID 54443043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).