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

C32H30N6O10 — CID 3018804

IUPACdimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccccc3C(=O)OC)C(C)=O)cc2)c1
InChIInChI=1S/C32H30N6O10/c1-17(39)26(37-35-24-9-7-6-8-22(24)31(44)47-4)28(41)33-20-11-13-21(14-12-20)34-29(42)27(18(2)40)38-36-25-16-19(30(43)46-3)10-15-23(25)32(45)48-5/h6-16,26-27H,1-5H3,(H,33,41)(H,34,42)/b37-35+,38-36+
InChIKeyBCCHLRMBMFIGAS-ATXIYDNESA-N
MW658.62 g/mol
LogP4.41
Rot. Bonds13

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

dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate (PubChem CID 3018804) has the molecular formula C32H30N6O10 and a molecular weight of 658.62 g/mol. Its IUPAC name is dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
PubChem CID3018804
Molecular FormulaC32H30N6O10
Molecular Weight658.62 g/mol
Exact Mass658.20
IUPAC Namedimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccccc3C(=O)OC)C(C)=O)cc2)c1
InChIInChI=1S/C32H30N6O10/c1-17(39)26(37-35-24-9-7-6-8-22(24)31(44)47-4)28(41)33-20-11-13-21(14-12-20)34-29(42)27(18(2)40)38-36-25-16-19(30(43)46-3)10-15-23(25)32(45)48-5/h6-16,26-27H,1-5H3,(H,33,41)(H,34,42)/b37-35+,38-36+
InChIKeyBCCHLRMBMFIGAS-ATXIYDNESA-N
XLogP4.41
TPSA220.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)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-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate (CID 3018804) is dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)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-methoxycarbonylphenyl)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-methoxycarbonylphenyl)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/c3ccccc3C(=O)OC)C(C)=O)cc2)c1.
What is the InChIKey of dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate?
The InChIKey is BCCHLRMBMFIGAS-ATXIYDNESA-N. The full InChI is InChI=1S/C32H30N6O10/c1-17(39)26(37-35-24-9-7-6-8-22(24)31(44)47-4)28(41)33-20-11-13-21(14-12-20)34-29(42)27(18(2)40)38-36-25-16-19(30(43)46-3)10-15-23(25)32(45)48-5/h6-16,26-27H,1-5H3,(H,33,41)(H,34,42)/b37-35+,38-36+.
What are the key properties of dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate has a molecular weight of 658.62 g/mol, XLogP of 4.41, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[1-[4-[[2-[(2-methoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 3018804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).