[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate

C15H9F2NO5 — CID 7834788

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H9F2NO5/c16-12-6-3-10(7-13(12)17)14(19)8-23-15(20)9-1-4-11(5-2-9)18(21)22/h1-7H,8H2
InChIKeyKSFPVUILUCDDGZ-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.91
Rot. Bonds5

About [2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 7834788) has the molecular formula C15H9F2NO5 and a molecular weight of 321.24 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
PubChem CID7834788
Molecular FormulaC15H9F2NO5
Molecular Weight321.24 g/mol
Exact Mass321.04
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H9F2NO5/c16-12-6-3-10(7-13(12)17)14(19)8-23-15(20)9-1-4-11(5-2-9)18(21)22/h1-7H,8H2
InChIKeyKSFPVUILUCDDGZ-UHFFFAOYSA-N
XLogP2.91
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.91
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

[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852555
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-hydroxybenzoate
CID 2624761
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3373500
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619822
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 42973277
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate (CID 7834788) is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is KSFPVUILUCDDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO5/c16-12-6-3-10(7-13(12)17)14(19)8-23-15(20)9-1-4-11(5-2-9)18(21)22/h1-7H,8H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 321.24 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 7834788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).