ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate

C18H13F2NO6 — CID 134869160

IUPACethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13F2NO6/c1-2-27-18(24)15(16(22)10-6-4-3-5-7-10)17(23)11-8-12(19)13(20)9-14(11)21(25)26/h3-9,15H,2H2,1H3
InChIKeySVDJKCOSNDMWSH-UHFFFAOYSA-N
MW377.30 g/mol
LogP3.12
Rot. Bonds7

About ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate

ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate (PubChem CID 134869160) has the molecular formula C18H13F2NO6 and a molecular weight of 377.30 g/mol. Its IUPAC name is ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate
PubChem CID134869160
Molecular FormulaC18H13F2NO6
Molecular Weight377.30 g/mol
Exact Mass377.07
IUPAC Nameethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13F2NO6/c1-2-27-18(24)15(16(22)10-6-4-3-5-7-10)17(23)11-8-12(19)13(20)9-14(11)21(25)26/h3-9,15H,2H2,1H3
InChIKeySVDJKCOSNDMWSH-UHFFFAOYSA-N
XLogP3.12
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate (CID 134869160) is ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccccc1)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate?
The InChIKey is SVDJKCOSNDMWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO6/c1-2-27-18(24)15(16(22)10-6-4-3-5-7-10)17(23)11-8-12(19)13(20)9-14(11)21(25)26/h3-9,15H,2H2,1H3.
What are the key properties of ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate?
ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate has a molecular weight of 377.30 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3-(4,5-difluoro-2-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 134869160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).