2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide

C48H45Cl5N8O8 — CID 101321007

About 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide (PubChem CID 101321007) has the molecular formula C48H45Cl5N8O8 and a molecular weight of 1039.20 g/mol. Its IUPAC name is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide
• PubChem CID: 101321007
• Molecular Formula: C48H45Cl5N8O8
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1036.18
• IUPAC Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide
• SMILES: COc1cc(C(C)Cl)ccc1NC(=O)c1cccc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cccc(C(=O)Nc4ccc(C(C)Cl)cc4OC)c3Cl)C(C)=O)c(C(C)Cl)c2)c1Cl
• InChI: InChI=1S/C48H45Cl5N8O8/c1-23(49)28-14-17-35(39(20-28)68-6)56-45(64)31-10-8-12-37(41(31)52)58-60-43(26(4)62)47(66)54-30-16-19-34(33(22-30)25(3)51)55-48(67)44(27(5)63)61-59-38-13-9-11-32(42(38)53)46(65)57-36-18-15-29(24(2)50)21-40(36)69-7/h8-25,43-44H,1-7H3,(H,54,66)(H,55,67)(H,56,64)(H,57,65)/b60-58+,61-59+
• InChIKey: OQGOIHDLVDDCMT-JEAZKISVSA-N
• XLogP: 12.77
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.20
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide?

The IUPAC name of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide (CID 101321007) is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide.

What is the SMILES notation for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide?

The canonical SMILES for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide is COc1cc(C(C)Cl)ccc1NC(=O)c1cccc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cccc(C(=O)Nc4ccc(C(C)Cl)cc4OC)c3Cl)C(C)=O)c(C(C)Cl)c2)c1Cl.

What is the InChIKey of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide?

The InChIKey is OQGOIHDLVDDCMT-JEAZKISVSA-N. The full InChI is InChI=1S/C48H45Cl5N8O8/c1-23(49)28-14-17-35(39(20-28)68-6)56-45(64)31-10-8-12-37(41(31)52)58-60-43(26(4)62)47(66)54-30-16-19-34(33(22-30)25(3)51)55-48(67)44(27(5)63)61-59-38-13-9-11-32(42(38)53)46(65)57-36-18-15-29(24(2)50)21-40(36)69-7/h8-25,43-44H,1-7H3,(H,54,66)(H,55,67)(H,56,64)(H,57,65)/b60-58+,61-59+.

What are the key properties of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide?

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide has a molecular weight of 1039.20 g/mol, XLogP of 12.77, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(1-chloroethyl)-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(1-chloroethyl)-2-methoxyphenyl]benzamide is sourced from PubChem (CID 101321007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).