tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate

C20H22FNO6 — CID 162740626

IUPACtert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate
SMILESCOc1ccc(CC(=O)OC(C)(C)C)c(F)c1.O=COc1ccc(N=O)cc1
InChIInChI=1S/C13H17FO3.C7H5NO3/c1-13(2,3)17-12(15)7-9-5-6-10(16-4)8-11(9)14;9-5-11-7-3-1-6(8-10)2-4-7/h5-6,8H,7H2,1-4H3;1-5H
InChIKeyOAGQSBQHBOOGBF-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate

tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate (PubChem CID 162740626) has the molecular formula C20H22FNO6 and a molecular weight of 391.40 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate
PubChem CID162740626
Molecular FormulaC20H22FNO6
Molecular Weight391.40 g/mol
Exact Mass391.14
IUPAC Nametert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate
SMILESCOc1ccc(CC(=O)OC(C)(C)C)c(F)c1.O=COc1ccc(N=O)cc1
InChIInChI=1S/C13H17FO3.C7H5NO3/c1-13(2,3)17-12(15)7-9-5-6-10(16-4)8-11(9)14;9-5-11-7-3-1-6(8-10)2-4-7/h5-6,8H,7H2,1-4H3;1-5H
InChIKeyOAGQSBQHBOOGBF-UHFFFAOYSA-N
XLogP4.34
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate?
The IUPAC name of tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate (CID 162740626) is tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate.
What is the SMILES notation for tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate?
The canonical SMILES for tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate is COc1ccc(CC(=O)OC(C)(C)C)c(F)c1.O=COc1ccc(N=O)cc1.
What is the InChIKey of tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate?
The InChIKey is OAGQSBQHBOOGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3.C7H5NO3/c1-13(2,3)17-12(15)7-9-5-6-10(16-4)8-11(9)14;9-5-11-7-3-1-6(8-10)2-4-7/h5-6,8H,7H2,1-4H3;1-5H.
What are the key properties of tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate?
tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate has a molecular weight of 391.40 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate is sourced from PubChem (CID 162740626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).