methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate

C21H16FNO7 — CID 57230084

IUPACmethyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(Oc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16FNO7/c1-27-21(24)13-28-18-4-2-3-5-19(18)30-20-12-16(10-11-17(20)23(25)26)29-15-8-6-14(22)7-9-15/h2-12H,13H2,1H3
InChIKeyXTCQLZVESKBKGZ-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.87
Rot. Bonds8

About methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate

methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate (PubChem CID 57230084) has the molecular formula C21H16FNO7 and a molecular weight of 413.36 g/mol. Its IUPAC name is methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate
PubChem CID57230084
Molecular FormulaC21H16FNO7
Molecular Weight413.36 g/mol
Exact Mass413.09
IUPAC Namemethyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(Oc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16FNO7/c1-27-21(24)13-28-18-4-2-3-5-19(18)30-20-12-16(10-11-17(20)23(25)26)29-15-8-6-14(22)7-9-15/h2-12H,13H2,1H3
InChIKeyXTCQLZVESKBKGZ-UHFFFAOYSA-N
XLogP4.87
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate (CID 57230084) is methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate is COC(=O)COc1ccccc1Oc1cc(Oc2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
The InChIKey is XTCQLZVESKBKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO7/c1-27-21(24)13-28-18-4-2-3-5-19(18)30-20-12-16(10-11-17(20)23(25)26)29-15-8-6-14(22)7-9-15/h2-12H,13H2,1H3.
What are the key properties of methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate has a molecular weight of 413.36 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate is sourced from PubChem (CID 57230084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).