dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate

C22H23N3O8 — CID 91416009

IUPACdimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=N/C(C(C)=O)C(=O)Nc2ccccc2OCCO)cc(C(=O)OC)c1
InChIInChI=1S/C22H23N3O8/c1-13(27)19(20(28)23-17-6-4-5-7-18(17)33-9-8-26)25-24-16-11-14(21(29)31-2)10-15(12-16)22(30)32-3/h4-7,10-12,19,26H,8-9H2,1-3H3,(H,23,28)/b25-24+
InChIKeySBDCSSFTCXRAOP-OCOZRVBESA-N
MW457.44 g/mol
LogP2.31
Rot. Bonds10

About dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate

dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate (PubChem CID 91416009) has the molecular formula C22H23N3O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate
PubChem CID91416009
Molecular FormulaC22H23N3O8
Molecular Weight457.44 g/mol
Exact Mass457.15
IUPAC Namedimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=N/C(C(C)=O)C(=O)Nc2ccccc2OCCO)cc(C(=O)OC)c1
InChIInChI=1S/C22H23N3O8/c1-13(27)19(20(28)23-17-6-4-5-7-18(17)33-9-8-26)25-24-16-11-14(21(29)31-2)10-15(12-16)22(30)32-3/h4-7,10-12,19,26H,8-9H2,1-3H3,(H,23,28)/b25-24+
InChIKeySBDCSSFTCXRAOP-OCOZRVBESA-N
XLogP2.31
TPSA152.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate
CID 88559378
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
3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide
CID 101321941
(3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate
CID 91183875
dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
CID 99649639
N-[2-[4-(2-acetamidophenoxy)butoxy]phenyl]acetamide
CID 3708150
3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide
CID 101321091
(2S)-2-amino-N-[2-(3-methoxypropoxy)phenyl]propanamide;hydrochloride
CID 119302241
5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide
CID 58527857
N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
CID 58587331

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate (CID 91416009) is dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(/N=N/C(C(C)=O)C(=O)Nc2ccccc2OCCO)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate?
The InChIKey is SBDCSSFTCXRAOP-OCOZRVBESA-N. The full InChI is InChI=1S/C22H23N3O8/c1-13(27)19(20(28)23-17-6-4-5-7-18(17)33-9-8-26)25-24-16-11-14(21(29)31-2)10-15(12-16)22(30)32-3/h4-7,10-12,19,26H,8-9H2,1-3H3,(H,23,28)/b25-24+.
What are the key properties of dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate?
dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate has a molecular weight of 457.44 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 91416009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).