dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate

C34H31ClN6O12 — CID 73197731

IUPACdimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NN=C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(=NNc3cc(C(=O)OC)ccc3C(=O)OC)C(C)=O)c(Cl)c2)c1
InChIInChI=1S/C34H31ClN6O12/c1-16(42)27(40-38-25-13-18(31(46)50-3)7-10-21(25)33(48)52-5)29(44)36-20-9-12-24(23(35)15-20)37-30(45)28(17(2)43)41-39-26-14-19(32(47)51-4)8-11-22(26)34(49)53-6/h7-15,38-39H,1-6H3,(H,36,44)(H,37,45)
InChIKeyDAOWQWHUBNZBNX-UHFFFAOYSA-N
MW751.10 g/mol
LogP3.48
Rot. Bonds14

About dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate

dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate (PubChem CID 73197731) has the molecular formula C34H31ClN6O12 and a molecular weight of 751.10 g/mol. Its IUPAC name is dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate
PubChem CID73197731
Molecular FormulaC34H31ClN6O12
Molecular Weight751.10 g/mol
Exact Mass750.17
IUPAC Namedimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NN=C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(=NNc3cc(C(=O)OC)ccc3C(=O)OC)C(C)=O)c(Cl)c2)c1
InChIInChI=1S/C34H31ClN6O12/c1-16(42)27(40-38-25-13-18(31(46)50-3)7-10-21(25)33(48)52-5)29(44)36-20-9-12-24(23(35)15-20)37-30(45)28(17(2)43)41-39-26-14-19(32(47)51-4)8-11-22(26)34(49)53-6/h7-15,38-39H,1-6H3,(H,36,44)(H,37,45)
InChIKeyDAOWQWHUBNZBNX-UHFFFAOYSA-N
XLogP3.48
TPSA246.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.10
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

3-[(2Z)-2-[1-[4-[[(2Z)-2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]-4-methoxycarbonylbenzoic acid
CID 88947659
3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid
CID 89357611
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524421
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
dimethyl 2-[(3,4-dimethylphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 46859737
dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108520101
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108512480
dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 108501394
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108987118

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate (CID 73197731) is dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NN=C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(=NNc3cc(C(=O)OC)ccc3C(=O)OC)C(C)=O)c(Cl)c2)c1.
What is the InChIKey of dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate?
The InChIKey is DAOWQWHUBNZBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN6O12/c1-16(42)27(40-38-25-13-18(31(46)50-3)7-10-21(25)33(48)52-5)29(44)36-20-9-12-24(23(35)15-20)37-30(45)28(17(2)43)41-39-26-14-19(32(47)51-4)8-11-22(26)34(49)53-6/h7-15,38-39H,1-6H3,(H,36,44)(H,37,45).
What are the key properties of dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate?
dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate has a molecular weight of 751.10 g/mol, XLogP of 3.48, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 73197731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).