[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate

C28H19ClF2N2O6 — CID 86301385

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate
SMILESO=C(COC(=O)C(Cc1ccc(F)cc1)n1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O)c1ccc(F)cc1
InChIInChI=1S/C28H19ClF2N2O6/c29-20-5-10-24(33(37)38)23(15-20)19-11-12-32(27(35)14-19)25(13-17-1-6-21(30)7-2-17)28(36)39-16-26(34)18-3-8-22(31)9-4-18/h1-12,14-15,25H,13,16H2
InChIKeyYJSPJFHLCWCFHA-UHFFFAOYSA-N
MW552.92 g/mol
LogP5.57
Rot. Bonds9

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate (PubChem CID 86301385) has the molecular formula C28H19ClF2N2O6 and a molecular weight of 552.92 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate
PubChem CID86301385
Molecular FormulaC28H19ClF2N2O6
Molecular Weight552.92 g/mol
Exact Mass552.09
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate
SMILESO=C(COC(=O)C(Cc1ccc(F)cc1)n1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O)c1ccc(F)cc1
InChIInChI=1S/C28H19ClF2N2O6/c29-20-5-10-24(33(37)38)23(15-20)19-11-12-32(27(35)14-19)25(13-17-1-6-21(30)7-2-17)28(36)39-16-26(34)18-3-8-22(31)9-4-18/h1-12,14-15,25H,13,16H2
InChIKeyYJSPJFHLCWCFHA-UHFFFAOYSA-N
XLogP5.57
TPSA108.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.92
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane
CID 144729150
4-fluoro-N'-[3-(4-fluorophenyl)-2-[4-(5-methyl-2-nitrophenyl)-2-oxo-1-pyridinyl]propanoyl]benzohydrazide
CID 144729157
tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 86300784
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2901035
4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one
CID 86299898
1-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)propan-2-amine
CID 79556514
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(4-fluorophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3820243
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2292752
4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 147601345
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012
N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 108807032

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate (CID 86301385) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate is O=C(COC(=O)C(Cc1ccc(F)cc1)n1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate?
The InChIKey is YJSPJFHLCWCFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF2N2O6/c29-20-5-10-24(33(37)38)23(15-20)19-11-12-32(27(35)14-19)25(13-17-1-6-21(30)7-2-17)28(36)39-16-26(34)18-3-8-22(31)9-4-18/h1-12,14-15,25H,13,16H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate has a molecular weight of 552.92 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 86301385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).