2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate

C20H23FN2O3 — CID 59853185

IUPAC2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1ccc(/N=N/c2ccc(F)cc2)cc1
InChIInChI=1S/C20H23FN2O3/c1-4-20(2,3)19(24)26-14-13-25-18-11-9-17(10-12-18)23-22-16-7-5-15(21)6-8-16/h5-12H,4,13-14H2,1-3H3/b23-22+
InChIKeyWEONYNQBNFPAJO-GHVJWSGMSA-N
MW358.41 g/mol
LogP5.60
Rot. Bonds8

About 2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate

2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 59853185) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate
PubChem CID59853185
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1ccc(/N=N/c2ccc(F)cc2)cc1
InChIInChI=1S/C20H23FN2O3/c1-4-20(2,3)19(24)26-14-13-25-18-11-9-17(10-12-18)23-22-16-7-5-15(21)6-8-16/h5-12H,4,13-14H2,1-3H3/b23-22+
InChIKeyWEONYNQBNFPAJO-GHVJWSGMSA-N
XLogP5.60
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate (CID 59853185) is 2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOc1ccc(/N=N/c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is WEONYNQBNFPAJO-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-4-20(2,3)19(24)26-14-13-25-18-11-9-17(10-12-18)23-22-16-7-5-15(21)6-8-16/h5-12H,4,13-14H2,1-3H3/b23-22+.
What are the key properties of 2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate?
2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 358.41 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59853185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).