5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane

C20H24N2O4-2 — CID 123144400

IUPAC5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane
SMILESCC.CC.Cc1cc(C)cc(/N=N/c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1
InChIInChI=1S/C16H14N2O4.2C2H6/c1-9-3-10(2)5-13(4-9)17-18-14-7-11(15(19)20)6-12(8-14)16(21)22;2*1-2/h3-8H,1-2H3,(H,19,20)(H,21,22);2*1-2H3/p-2/b18-17+;;
InChIKeyVTRRXXUCPQWEOO-QIKYXUGXSA-L
MW356.42 g/mol
LogP3.50
Rot. Bonds4

About 5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane

5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane (PubChem CID 123144400) has the molecular formula C20H24N2O4-2 and a molecular weight of 356.42 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane
PubChem CID123144400
Molecular FormulaC20H24N2O4-2
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane
SMILESCC.CC.Cc1cc(C)cc(/N=N/c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1
InChIInChI=1S/C16H14N2O4.2C2H6/c1-9-3-10(2)5-13(4-9)17-18-14-7-11(15(19)20)6-12(8-14)16(21)22;2*1-2/h3-8H,1-2H3,(H,19,20)(H,21,22);2*1-2H3/p-2/b18-17+;;
InChIKeyVTRRXXUCPQWEOO-QIKYXUGXSA-L
XLogP3.50
TPSA104.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane?
The IUPAC name of 5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane (CID 123144400) is 5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane?
The canonical SMILES for 5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane is CC.CC.Cc1cc(C)cc(/N=N/c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane?
The InChIKey is VTRRXXUCPQWEOO-QIKYXUGXSA-L. The full InChI is InChI=1S/C16H14N2O4.2C2H6/c1-9-3-10(2)5-13(4-9)17-18-14-7-11(15(19)20)6-12(8-14)16(21)22;2*1-2/h3-8H,1-2H3,(H,19,20)(H,21,22);2*1-2H3/p-2/b18-17+;;.
What are the key properties of 5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane?
5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane has a molecular weight of 356.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)diazenyl]benzene-1,3-dicarboxylate;ethane is sourced from PubChem (CID 123144400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).