methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate

C34H32N6O12 — CID 88885788

About methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate

methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate (PubChem CID 88885788) has the molecular formula C34H32N6O12 and a molecular weight of 716.66 g/mol. Its IUPAC name is methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate
• PubChem CID: 88885788
• Molecular Formula: C34H32N6O12
• Molecular Weight: 716.66 g/mol
• Exact Mass: 716.21
• IUPAC Name: methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate
• SMILES: COC(=O)c1ccc(COC=O)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(CC=O)/N=N/c3cc(COC=O)ccc3C(=O)OC)cc2)c1
• InChI: InChI=1S/C34H32N6O12/c1-20(44)30(40-38-28-15-22(33(47)49-2)5-6-23(28)17-52-19-43)32(46)36-25-9-7-24(8-10-25)35-31(45)27(12-13-41)37-39-29-14-21(16-51-18-42)4-11-26(29)34(48)50-3/h4-11,13-15,18-19,27,30H,12,16-17H2,1-3H3,(H,35,45)(H,36,46)/b39-37+,40-38+
• InChIKey: PGOZXAGUOZXDFX-HVMBLDELSA-N
• XLogP: 3.97
• TPSA: 246.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate?

The IUPAC name of methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate (CID 88885788) is methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate.

What is the SMILES notation for methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate?

The canonical SMILES for methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate is COC(=O)c1ccc(COC=O)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(CC=O)/N=N/c3cc(COC=O)ccc3C(=O)OC)cc2)c1.

What is the InChIKey of methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate?

The InChIKey is PGOZXAGUOZXDFX-HVMBLDELSA-N. The full InChI is InChI=1S/C34H32N6O12/c1-20(44)30(40-38-28-15-22(33(47)49-2)5-6-23(28)17-52-19-43)32(46)36-25-9-7-24(8-10-25)35-31(45)27(12-13-41)37-39-29-14-21(16-51-18-42)4-11-26(29)34(48)50-3/h4-11,13-15,18-19,27,30H,12,16-17H2,1-3H3,(H,35,45)(H,36,46)/b39-37+,40-38+.

What are the key properties of methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate?

methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate has a molecular weight of 716.66 g/mol, XLogP of 3.97, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(formyloxymethyl)-2-[[1-[4-[[2-[[2-(formyloxymethyl)-5-methoxycarbonylphenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,4-dioxobutan-2-yl]diazenyl]benzoate is sourced from PubChem (CID 88885788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).