3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one

C16H13FN2O5 — CID 39049192

IUPAC3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1CCCOc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O5/c17-11-2-5-13(6-3-11)23-9-1-8-18-14-10-12(19(21)22)4-7-15(14)24-16(18)20/h2-7,10H,1,8-9H2
InChIKeyOGOXHBPBUURNNT-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.11
Rot. Bonds6

About 3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one

3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 39049192) has the molecular formula C16H13FN2O5 and a molecular weight of 332.29 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID39049192
Molecular FormulaC16H13FN2O5
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1CCCOc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O5/c17-11-2-5-13(6-3-11)23-9-1-8-18-14-10-12(19(21)22)4-7-15(14)24-16(18)20/h2-7,10H,1,8-9H2
InChIKeyOGOXHBPBUURNNT-UHFFFAOYSA-N
XLogP3.11
TPSA87.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione
CID 86964787
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964683
3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 99588923
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 79764037
N-(2-fluoro-5-nitrophenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353920
3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 86964664

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one (CID 39049192) is 3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one is O=c1oc2ccc([N+](=O)[O-])cc2n1CCCOc1ccc(F)cc1.
What is the InChIKey of 3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is OGOXHBPBUURNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O5/c17-11-2-5-13(6-3-11)23-9-1-8-18-14-10-12(19(21)22)4-7-15(14)24-16(18)20/h2-7,10H,1,8-9H2.
What are the key properties of 3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one?
3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 332.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 39049192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).