2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide

C47H43Cl5N8O8 — CID 101320732

About 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide (PubChem CID 101320732) has the molecular formula C47H43Cl5N8O8 and a molecular weight of 1025.17 g/mol. Its IUPAC name is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide
• PubChem CID: 101320732
• Molecular Formula: C47H43Cl5N8O8
• Molecular Weight: 1025.17 g/mol
• Exact Mass: 1022.16
• IUPAC Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide
• SMILES: COc1cccc(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5cccc(OC)c5CCCl)c4)C(C)=O)c(CCl)c3)ccc2Cl)c1CCCl
• InChI: InChI=1S/C47H43Cl5N8O8/c1-25(61)42(59-57-29-11-14-35(51)33(22-29)44(63)55-38-7-5-9-40(67-3)31(38)17-19-48)46(65)53-28-13-16-37(27(21-28)24-50)54-47(66)43(26(2)62)60-58-30-12-15-36(52)34(23-30)45(64)56-39-8-6-10-41(68-4)32(39)18-20-49/h5-16,21-23,42-43H,17-20,24H2,1-4H3,(H,53,65)(H,54,66)(H,55,63)(H,56,64)/b59-57+,60-58+
• InChIKey: KFSLIHSHJHCLJE-YGZNCWGHSA-N
• XLogP: 11.18
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.17
LogP ≤ 5	11.18
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-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide?

The IUPAC name of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide (CID 101320732) is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide?

The canonical SMILES for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide is COc1cccc(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5cccc(OC)c5CCCl)c4)C(C)=O)c(CCl)c3)ccc2Cl)c1CCCl.

What is the InChIKey of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide?

The InChIKey is KFSLIHSHJHCLJE-YGZNCWGHSA-N. The full InChI is InChI=1S/C47H43Cl5N8O8/c1-25(61)42(59-57-29-11-14-35(51)33(22-29)44(63)55-38-7-5-9-40(67-3)31(38)17-19-48)46(65)53-28-13-16-37(27(21-28)24-50)54-47(66)43(26(2)62)60-58-30-12-15-36(52)34(23-30)45(64)56-39-8-6-10-41(68-4)32(39)18-20-49/h5-16,21-23,42-43H,17-20,24H2,1-4H3,(H,53,65)(H,54,66)(H,55,63)(H,56,64)/b59-57+,60-58+.

What are the key properties of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide?

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide has a molecular weight of 1025.17 g/mol, XLogP of 11.18, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide is sourced from PubChem (CID 101320732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).