ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate

C19H20FNO6 — CID 58853834

IUPACethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C19H20FNO6/c1-5-25-18(22)19(3,4)27-17-7-6-15(8-12(17)2)26-16-10-13(20)9-14(11-16)21(23)24/h6-11H,5H2,1-4H3
InChIKeyFQLPOQDDDDDFEF-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.56
Rot. Bonds7

About ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate (PubChem CID 58853834) has the molecular formula C19H20FNO6 and a molecular weight of 377.37 g/mol. Its IUPAC name is ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
PubChem CID58853834
Molecular FormulaC19H20FNO6
Molecular Weight377.37 g/mol
Exact Mass377.13
IUPAC Nameethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C19H20FNO6/c1-5-25-18(22)19(3,4)27-17-7-6-15(8-12(17)2)26-16-10-13(20)9-14(11-16)21(23)24/h6-11H,5H2,1-4H3
InChIKeyFQLPOQDDDDDFEF-UHFFFAOYSA-N
XLogP4.56
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
CID 58853654
ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
CID 69115302
ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
CID 17370896
methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
CID 90732746
1-(3-fluoro-5-nitrophenoxy)-2,4-dimethylbenzene
CID 80752885
ethyl 2-methyl-2-(2-methyl-4-methylsulfanylphenoxy)propanoate
CID 71192492
2-chloro-5-(3-fluoro-5-nitrophenoxy)-1,3-dimethylbenzene
CID 80751937
2-ethyl-3-(3-fluoro-5-nitrophenoxy)-6-methylpyridine
CID 103174627
1-chloro-2-ethyl-4-(3-fluoro-5-nitrophenoxy)benzene
CID 80752060
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
CID 22993866
ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate
CID 69121808

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate (CID 58853834) is ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is FQLPOQDDDDDFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6/c1-5-25-18(22)19(3,4)27-17-7-6-15(8-12(17)2)26-16-10-13(20)9-14(11-16)21(23)24/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 377.37 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-fluoro-5-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 58853834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).