ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate

C15H11F2NO4 — CID 58526523

IUPACethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2c(F)ccc([N+](=O)[O-])c2F)cc1
InChIInChI=1S/C15H11F2NO4/c1-2-22-15(19)10-5-3-9(4-6-10)13-11(16)7-8-12(14(13)17)18(20)21/h3-8H,2H2,1H3
InChIKeyLXACOHLSJGVCCD-UHFFFAOYSA-N
MW307.25 g/mol
LogP3.72
Rot. Bonds4

About ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate

ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate (PubChem CID 58526523) has the molecular formula C15H11F2NO4 and a molecular weight of 307.25 g/mol. Its IUPAC name is ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate
PubChem CID58526523
Molecular FormulaC15H11F2NO4
Molecular Weight307.25 g/mol
Exact Mass307.07
IUPAC Nameethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2c(F)ccc([N+](=O)[O-])c2F)cc1
InChIInChI=1S/C15H11F2NO4/c1-2-22-15(19)10-5-3-9(4-6-10)13-11(16)7-8-12(14(13)17)18(20)21/h3-8H,2H2,1H3
InChIKeyLXACOHLSJGVCCD-UHFFFAOYSA-N
XLogP3.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate?
The IUPAC name of ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate (CID 58526523) is ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate.
What is the SMILES notation for ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate?
The canonical SMILES for ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate is CCOC(=O)c1ccc(-c2c(F)ccc([N+](=O)[O-])c2F)cc1.
What is the InChIKey of ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate?
The InChIKey is LXACOHLSJGVCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO4/c1-2-22-15(19)10-5-3-9(4-6-10)13-11(16)7-8-12(14(13)17)18(20)21/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate?
ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate has a molecular weight of 307.25 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-difluoro-3-nitrophenyl)benzoate is sourced from PubChem (CID 58526523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).