ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate

C16H14FNO5 — CID 170872010

IUPACethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1
InChIInChI=1S/C16H14FNO5/c1-2-22-16(19)14-9-13(18(20)21)6-7-15(14)23-10-11-4-3-5-12(17)8-11/h3-9H,2,10H2,1H3
InChIKeyGDPUKLJIZWIEGL-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate

ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate (PubChem CID 170872010) has the molecular formula C16H14FNO5 and a molecular weight of 319.29 g/mol. Its IUPAC name is ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate
PubChem CID170872010
Molecular FormulaC16H14FNO5
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Nameethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1
InChIInChI=1S/C16H14FNO5/c1-2-22-16(19)14-9-13(18(20)21)6-7-15(14)23-10-11-4-3-5-12(17)8-11/h3-9H,2,10H2,1H3
InChIKeyGDPUKLJIZWIEGL-UHFFFAOYSA-N
XLogP3.49
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
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

(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
CID 17487524
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
CID 22993866
ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate
CID 82057348
ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3588953
1-[5-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 78906404
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
2-[(3-fluorophenyl)methoxy]-5-methylbenzoic acid
CID 60652984
ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7588646
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate?
The IUPAC name of ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate (CID 170872010) is ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate?
The canonical SMILES for ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1.
What is the InChIKey of ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate?
The InChIKey is GDPUKLJIZWIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO5/c1-2-22-16(19)14-9-13(18(20)21)6-7-15(14)23-10-11-4-3-5-12(17)8-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate?
ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate has a molecular weight of 319.29 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate is sourced from PubChem (CID 170872010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).