3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one

C18H17FN2O5 — CID 133287310

IUPAC3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one
SMILESO=C1NCCCCC1Oc1ccc(Oc2ccc([N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C18H17FN2O5/c19-15-11-12(21(23)24)4-9-16(15)25-13-5-7-14(8-6-13)26-17-3-1-2-10-20-18(17)22/h4-9,11,17H,1-3,10H2,(H,20,22)
InChIKeyKUZMYARACRHLBA-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.57
Rot. Bonds5

About 3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one

3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one (PubChem CID 133287310) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one
PubChem CID133287310
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one
SMILESO=C1NCCCCC1Oc1ccc(Oc2ccc([N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C18H17FN2O5/c19-15-11-12(21(23)24)4-9-16(15)25-13-5-7-14(8-6-13)26-17-3-1-2-10-20-18(17)22/h4-9,11,17H,1-3,10H2,(H,20,22)
InChIKeyKUZMYARACRHLBA-UHFFFAOYSA-N
XLogP3.57
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one
CID 95282734
3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide
CID 82921062
4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde
CID 62114835
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one
CID 18988726
(1S)-1-[4-(2-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370003
3-(2-fluoro-4-nitrophenoxy)pyrrolidine
CID 62328282
3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one
CID 104679100
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]azepan-2-one
CID 107716929
4-(2-fluoro-4-nitrophenoxy)-N'-hydroxybenzenecarboximidamide
CID 61038210
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one?
The IUPAC name of 3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one (CID 133287310) is 3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one.
What is the SMILES notation for 3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one?
The canonical SMILES for 3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one is O=C1NCCCCC1Oc1ccc(Oc2ccc([N+](=O)[O-])cc2F)cc1.
What is the InChIKey of 3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one?
The InChIKey is KUZMYARACRHLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5/c19-15-11-12(21(23)24)4-9-16(15)25-13-5-7-14(8-6-13)26-17-3-1-2-10-20-18(17)22/h4-9,11,17H,1-3,10H2,(H,20,22).
What are the key properties of 3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one?
3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one has a molecular weight of 360.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one is sourced from PubChem (CID 133287310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).