4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid

C23H24N2O4 — CID 22571511

IUPAC4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid
SMILESCCOC(=O)CC1=CCC(C)(C)c2ccc(/N=N/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C23H24N2O4/c1-4-29-21(26)13-16-11-12-23(2,3)20-10-9-18(14-19(16)20)25-24-17-7-5-15(6-8-17)22(27)28/h5-11,14H,4,12-13H2,1-3H3,(H,27,28)/b25-24+
InChIKeyXIFZGEUPEHFJIG-OCOZRVBESA-N
MW392.46 g/mol
LogP5.82
Rot. Bonds6

About 4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid

4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid (PubChem CID 22571511) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid
PubChem CID22571511
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid
SMILESCCOC(=O)CC1=CCC(C)(C)c2ccc(/N=N/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C23H24N2O4/c1-4-29-21(26)13-16-11-12-23(2,3)20-10-9-18(14-19(16)20)25-24-17-7-5-15(6-8-17)22(27)28/h5-11,14H,4,12-13H2,1-3H3,(H,27,28)/b25-24+
InChIKeyXIFZGEUPEHFJIG-OCOZRVBESA-N
XLogP5.82
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.82
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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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid?
The IUPAC name of 4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid (CID 22571511) is 4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid is CCOC(=O)CC1=CCC(C)(C)c2ccc(/N=N/c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid?
The InChIKey is XIFZGEUPEHFJIG-OCOZRVBESA-N. The full InChI is InChI=1S/C23H24N2O4/c1-4-29-21(26)13-16-11-12-23(2,3)20-10-9-18(14-19(16)20)25-24-17-7-5-15(6-8-17)22(27)28/h5-11,14H,4,12-13H2,1-3H3,(H,27,28)/b25-24+.
What are the key properties of 4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid?
4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid has a molecular weight of 392.46 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 22571511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).