(3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate

C28H27N3O6 — CID 91183875

IUPAC(3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate
SMILESC=Cc1cccc(COC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccccc3OC)c(OC)c2)c1
InChIInChI=1S/C28H27N3O6/c1-5-19-9-8-10-20(15-19)17-37-28(34)21-13-14-23(25(16-21)36-4)30-31-26(18(2)32)27(33)29-22-11-6-7-12-24(22)35-3/h5-16,26H,1,17H2,2-4H3,(H,29,33)/b31-30+
InChIKeyPAECTVJVSGTQAI-NVQSTNCTSA-N
MW501.54 g/mol
LogP5.38
Rot. Bonds11

About (3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate

(3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate (PubChem CID 91183875) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is (3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate.

Molecular Properties

Compound Name(3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate
PubChem CID91183875
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Name(3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate
SMILESC=Cc1cccc(COC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccccc3OC)c(OC)c2)c1
InChIInChI=1S/C28H27N3O6/c1-5-19-9-8-10-20(15-19)17-37-28(34)21-13-14-23(25(16-21)36-4)30-31-26(18(2)32)27(33)29-22-11-6-7-12-24(22)35-3/h5-16,26H,1,17H2,2-4H3,(H,29,33)/b31-30+
InChIKeyPAECTVJVSGTQAI-NVQSTNCTSA-N
XLogP5.38
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate
CID 91416009
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065132
N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
CID 58587331
methyl 2-ethenyl-4-[(3-ethenylbenzoyl)oxymethyl]benzoate
CID 130411300
benzyl 3-ethenyl-4-(methylideneamino)benzoate
CID 168935326
methyl 3-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]oxymethyl]benzoate
CID 30768646
N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide
CID 58120852
N-(2-chloro-3,5-diethoxyphenyl)-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329205
[2-(2-methoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860686
(2,3-difluorophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 55441962
2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 58120809
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide
CID 101320604

Frequently Asked Questions

What is the IUPAC name of (3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate?
The IUPAC name of (3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate (CID 91183875) is (3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate.
What is the SMILES notation for (3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate?
The canonical SMILES for (3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate is C=Cc1cccc(COC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccccc3OC)c(OC)c2)c1.
What is the InChIKey of (3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate?
The InChIKey is PAECTVJVSGTQAI-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-5-19-9-8-10-20(15-19)17-37-28(34)21-13-14-23(25(16-21)36-4)30-31-26(18(2)32)27(33)29-22-11-6-7-12-24(22)35-3/h5-16,26H,1,17H2,2-4H3,(H,29,33)/b31-30+.
What are the key properties of (3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate?
(3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate has a molecular weight of 501.54 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate is sourced from PubChem (CID 91183875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).