dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate

C23H25N3O8 — CID 88559378

IUPACdimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N(C)/N=C(/C(C)=O)C(=O)Nc2ccccc2OCCO)c1
InChIInChI=1S/C23H25N3O8/c1-14(28)20(21(29)24-18-7-5-6-8-19(18)34-10-9-27)25-26(2)17-12-15(22(30)32-3)11-16(13-17)23(31)33-4/h5-8,11-13,27H,9-10H2,1-4H3,(H,24,29)/b25-20-
InChIKeyWRLDQCOENPWVKC-QQTULTPQSA-N
MW471.47 g/mol
LogP1.65
Rot. Bonds10

About dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate (PubChem CID 88559378) has the molecular formula C23H25N3O8 and a molecular weight of 471.47 g/mol. Its IUPAC name is dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate
PubChem CID88559378
Molecular FormulaC23H25N3O8
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Namedimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N(C)/N=C(/C(C)=O)C(=O)Nc2ccccc2OCCO)c1
InChIInChI=1S/C23H25N3O8/c1-14(28)20(21(29)24-18-7-5-6-8-19(18)34-10-9-27)25-26(2)17-12-15(22(30)32-3)11-16(13-17)23(31)33-4/h5-8,11-13,27H,9-10H2,1-4H3,(H,24,29)/b25-20-
InChIKeyWRLDQCOENPWVKC-QQTULTPQSA-N
XLogP1.65
TPSA143.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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'}

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Related Compounds

dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate
CID 91416009
dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
CID 152774541
N-[2-[2-(2-hydroxyethoxy)ethoxy]phenyl]acetamide
CID 61076230
dimethyl 5-[[2-(2-acetamidophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7867251
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
N-[2-[4-(2-acetamidophenoxy)butoxy]phenyl]acetamide
CID 3708150
N-[2-[10-(2-acetamidophenoxy)decoxy]phenyl]acetamide
CID 4569719
methyl 3-methoxy-4-[2-oxo-2-(2-propoxyanilino)ethoxy]benzoate
CID 24571020
methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131429
methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131426
1-[2-[3-(dimethylamino)propoxy]phenyl]-3-methylurea
CID 118591807
2-hydroxyethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 32697010

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate (CID 88559378) is dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N(C)/N=C(/C(C)=O)C(=O)Nc2ccccc2OCCO)c1.
What is the InChIKey of dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate?
The InChIKey is WRLDQCOENPWVKC-QQTULTPQSA-N. The full InChI is InChI=1S/C23H25N3O8/c1-14(28)20(21(29)24-18-7-5-6-8-19(18)34-10-9-27)25-26(2)17-12-15(22(30)32-3)11-16(13-17)23(31)33-4/h5-8,11-13,27H,9-10H2,1-4H3,(H,24,29)/b25-20-.
What are the key properties of dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate has a molecular weight of 471.47 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 88559378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).