3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one

C16H12FN3O6 — CID 15552066

IUPAC3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one
SMILESCOc1nn(-c2ccc([N+](=O)[O-])c(OCc3ccc(F)cc3)c2)c(=O)o1
InChIInChI=1S/C16H12FN3O6/c1-24-15-18-19(16(21)26-15)12-6-7-13(20(22)23)14(8-12)25-9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
InChIKeyKHICPASJCVEVBY-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.46
Rot. Bonds6

About 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one

3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one (PubChem CID 15552066) has the molecular formula C16H12FN3O6 and a molecular weight of 361.29 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one
PubChem CID15552066
Molecular FormulaC16H12FN3O6
Molecular Weight361.29 g/mol
Exact Mass361.07
IUPAC Name3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one
SMILESCOc1nn(-c2ccc([N+](=O)[O-])c(OCc3ccc(F)cc3)c2)c(=O)o1
InChIInChI=1S/C16H12FN3O6/c1-24-15-18-19(16(21)26-15)12-6-7-13(20(22)23)14(8-12)25-9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
InChIKeyKHICPASJCVEVBY-UHFFFAOYSA-N
XLogP2.46
TPSA109.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
3-(3-fluorophenyl)-5-phenylmethoxy-1,3,4-oxadiazol-2-one
CID 154151743
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753214
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
[3-[(3,5-difluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 105404143
4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline
CID 69499298
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one (CID 15552066) is 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one is COc1nn(-c2ccc([N+](=O)[O-])c(OCc3ccc(F)cc3)c2)c(=O)o1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one?
The InChIKey is KHICPASJCVEVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O6/c1-24-15-18-19(16(21)26-15)12-6-7-13(20(22)23)14(8-12)25-9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3.
What are the key properties of 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one?
3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one has a molecular weight of 361.29 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-5-methoxy-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 15552066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).