ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate

C21H26N2O3 — CID 136854630

IUPACethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate
SMILESCCOC(=O)c1c(O)cc(C)c(/N=N/c2ccc(CC(C)C)cc2)c1C
InChIInChI=1S/C21H26N2O3/c1-6-26-21(25)19-15(5)20(14(4)12-18(19)24)23-22-17-9-7-16(8-10-17)11-13(2)3/h7-10,12-13,24H,6,11H2,1-5H3/b23-22+
InChIKeyANHLKYWNIWZGEC-GHVJWSGMSA-N
MW354.45 g/mol
LogP5.80
Rot. Bonds6

About ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate

ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate (PubChem CID 136854630) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate
PubChem CID136854630
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate
SMILESCCOC(=O)c1c(O)cc(C)c(/N=N/c2ccc(CC(C)C)cc2)c1C
InChIInChI=1S/C21H26N2O3/c1-6-26-21(25)19-15(5)20(14(4)12-18(19)24)23-22-17-9-7-16(8-10-17)11-13(2)3/h7-10,12-13,24H,6,11H2,1-5H3/b23-22+
InChIKeyANHLKYWNIWZGEC-GHVJWSGMSA-N
XLogP5.80
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-[(4-tert-butylphenyl)diazenyl]-6-hydroxy-2,4-dimethylbenzoate
CID 136911011
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 2-methoxy-4-(2-methylpropyl)benzoate
CID 141306392
diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate
CID 15528106
ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate
CID 25256946
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 4,6-dihydroxy-3-methoxy-2-methylbenzoate
CID 10987943
ethyl 2-[4-(2-methylpropyl)phenyl]-2-trimethylsilylacetate
CID 135062979
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674
ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate
CID 134333241
ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
CID 75357945

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate?
The IUPAC name of ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate (CID 136854630) is ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate.
What is the SMILES notation for ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate?
The canonical SMILES for ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate is CCOC(=O)c1c(O)cc(C)c(/N=N/c2ccc(CC(C)C)cc2)c1C.
What is the InChIKey of ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate?
The InChIKey is ANHLKYWNIWZGEC-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-6-26-21(25)19-15(5)20(14(4)12-18(19)24)23-22-17-9-7-16(8-10-17)11-13(2)3/h7-10,12-13,24H,6,11H2,1-5H3/b23-22+.
What are the key properties of ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate?
ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate has a molecular weight of 354.45 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-2,4-dimethyl-3-[[4-(2-methylpropyl)phenyl]diazenyl]benzoate is sourced from PubChem (CID 136854630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).