dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate

C34H30N6O12 — CID 155260591

About dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate

dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate (PubChem CID 155260591) has the molecular formula C34H30N6O12 and a molecular weight of 714.64 g/mol. Its IUPAC name is dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
• PubChem CID: 155260591
• Molecular Formula: C34H30N6O12
• Molecular Weight: 714.64 g/mol
• Exact Mass: 714.19
• IUPAC Name: dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cc(C(=O)C=O)ccc3C(=O)OC)C(C)=O)cc2)c1
• InChI: InChI=1S/C34H30N6O12/c1-17(42)28(39-37-25-14-19(27(44)16-41)6-12-23(25)33(48)51-4)30(45)35-21-8-10-22(11-9-21)36-31(46)29(18(2)43)40-38-26-15-20(32(47)50-3)7-13-24(26)34(49)52-5/h6-16,28-29H,1-5H3,(H,35,45)(H,36,46)/b39-37+,40-38+
• InChIKey: PQIQWGIGTBAYEW-HVMBLDELSA-N
• XLogP: 3.79
• TPSA: 254.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.64
LogP ≤ 5	3.79
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 dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate (CID 155260591) is dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cc(C(=O)C=O)ccc3C(=O)OC)C(C)=O)cc2)c1.

What is the InChIKey of dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate?

The InChIKey is PQIQWGIGTBAYEW-HVMBLDELSA-N. The full InChI is InChI=1S/C34H30N6O12/c1-17(42)28(39-37-25-14-19(27(44)16-41)6-12-23(25)33(48)51-4)30(45)35-21-8-10-22(11-9-21)36-31(46)29(18(2)43)40-38-26-15-20(32(47)50-3)7-13-24(26)34(49)52-5/h6-16,28-29H,1-5H3,(H,35,45)(H,36,46)/b39-37+,40-38+.

What are the key properties of dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate?

dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate has a molecular weight of 714.64 g/mol, XLogP of 3.79, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonyl-5-oxaldehydoylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 155260591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).