ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate

C15H11F2NO5 — CID 22993866

IUPACethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C15H11F2NO5/c1-2-22-15(19)13-8-11(18(20)21)3-4-14(13)23-12-6-9(16)5-10(17)7-12/h3-8H,2H2,1H3
InChIKeyUJPHNUUPQIRMHW-UHFFFAOYSA-N
MW323.25 g/mol
LogP3.84
Rot. Bonds5

About ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate

ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate (PubChem CID 22993866) has the molecular formula C15H11F2NO5 and a molecular weight of 323.25 g/mol. Its IUPAC name is ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
PubChem CID22993866
Molecular FormulaC15H11F2NO5
Molecular Weight323.25 g/mol
Exact Mass323.06
IUPAC Nameethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C15H11F2NO5/c1-2-22-15(19)13-8-11(18(20)21)3-4-14(13)23-12-6-9(16)5-10(17)7-12/h3-8H,2H2,1H3
InChIKeyUJPHNUUPQIRMHW-UHFFFAOYSA-N
XLogP3.84
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 53.84
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

ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate
CID 170872010
2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide
CID 81314087
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 2-methyl-5-(4-nitrophenoxy)pyridine-4-carboxylate
CID 157036923
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
CID 107168817
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate?
The IUPAC name of ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate (CID 22993866) is ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate?
The canonical SMILES for ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate?
The InChIKey is UJPHNUUPQIRMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO5/c1-2-22-15(19)13-8-11(18(20)21)3-4-14(13)23-12-6-9(16)5-10(17)7-12/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate?
ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate has a molecular weight of 323.25 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate is sourced from PubChem (CID 22993866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).