3-phenoxypropyl 3-fluoro-4-nitrobenzoate

C16H14FNO5 — CID 56506305

IUPAC3-phenoxypropyl 3-fluoro-4-nitrobenzoate
SMILESO=C(OCCCOc1ccccc1)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C16H14FNO5/c17-14-11-12(7-8-15(14)18(20)21)16(19)23-10-4-9-22-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2
InChIKeyFRZSMCXKMRQSGB-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.36
Rot. Bonds7

About 3-phenoxypropyl 3-fluoro-4-nitrobenzoate

3-phenoxypropyl 3-fluoro-4-nitrobenzoate (PubChem CID 56506305) has the molecular formula C16H14FNO5 and a molecular weight of 319.29 g/mol. Its IUPAC name is 3-phenoxypropyl 3-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Name3-phenoxypropyl 3-fluoro-4-nitrobenzoate
PubChem CID56506305
Molecular FormulaC16H14FNO5
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name3-phenoxypropyl 3-fluoro-4-nitrobenzoate
SMILESO=C(OCCCOc1ccccc1)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C16H14FNO5/c17-14-11-12(7-8-15(14)18(20)21)16(19)23-10-4-9-22-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2
InChIKeyFRZSMCXKMRQSGB-UHFFFAOYSA-N
XLogP3.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
CID 63118911
[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate
CID 56506307
1-phenylethyl 3-fluoro-4-nitrobenzoate
CID 63840475
3-phenoxypropyl 5-bromo-2-fluorobenzoate
CID 55568169
3-fluoro-4-nitrobenzamide
CID 11423967
propyl 3-nitro-4-phenoxybenzoate
CID 59878183
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
3-fluoro-4-nitrobenzamide;urea
CID 162262537
2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361712

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl 3-fluoro-4-nitrobenzoate?
The IUPAC name of 3-phenoxypropyl 3-fluoro-4-nitrobenzoate (CID 56506305) is 3-phenoxypropyl 3-fluoro-4-nitrobenzoate.
What is the SMILES notation for 3-phenoxypropyl 3-fluoro-4-nitrobenzoate?
The canonical SMILES for 3-phenoxypropyl 3-fluoro-4-nitrobenzoate is O=C(OCCCOc1ccccc1)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-phenoxypropyl 3-fluoro-4-nitrobenzoate?
The InChIKey is FRZSMCXKMRQSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO5/c17-14-11-12(7-8-15(14)18(20)21)16(19)23-10-4-9-22-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 3-phenoxypropyl 3-fluoro-4-nitrobenzoate?
3-phenoxypropyl 3-fluoro-4-nitrobenzoate has a molecular weight of 319.29 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl 3-fluoro-4-nitrobenzoate is sourced from PubChem (CID 56506305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).