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

C47H43Cl5N8O8 — CID 101320735

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide (PubChem CID 101320735) 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-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide
• PubChem CID: 101320735
• 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-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide
• SMILES: COc1ccc(C(C)Cl)c(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5cc(OC)ccc5C(C)Cl)c4)C(C)=O)c(CCl)c3)ccc2Cl)c1
• InChI: InChI=1S/C47H43Cl5N8O8/c1-23(49)33-12-10-31(67-5)20-40(33)55-44(63)35-18-29(7-14-37(35)51)57-59-42(25(3)61)46(65)53-28-9-16-39(27(17-28)22-48)54-47(66)43(26(4)62)60-58-30-8-15-38(52)36(19-30)45(64)56-41-21-32(68-6)11-13-34(41)24(2)50/h7-21,23-24,42-43H,22H2,1-6H3,(H,53,65)(H,54,66)(H,55,63)(H,56,64)/b59-57+,60-58+
• InChIKey: QJAIXNZYGOLGKI-YGZNCWGHSA-N
• XLogP: 12.21
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.17
LogP ≤ 5	12.21
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-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide?

The IUPAC name of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide (CID 101320735) is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide is COc1ccc(C(C)Cl)c(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5cc(OC)ccc5C(C)Cl)c4)C(C)=O)c(CCl)c3)ccc2Cl)c1.

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

The InChIKey is QJAIXNZYGOLGKI-YGZNCWGHSA-N. The full InChI is InChI=1S/C47H43Cl5N8O8/c1-23(49)33-12-10-31(67-5)20-40(33)55-44(63)35-18-29(7-14-37(35)51)57-59-42(25(3)61)46(65)53-28-9-16-39(27(17-28)22-48)54-47(66)43(26(4)62)60-58-30-8-15-38(52)36(19-30)45(64)56-41-21-32(68-6)11-13-34(41)24(2)50/h7-21,23-24,42-43H,22H2,1-6H3,(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-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide?

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide has a molecular weight of 1025.17 g/mol, XLogP of 12.21, 19 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-(1-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-5-methoxyphenyl]benzamide is sourced from PubChem (CID 101320735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).