tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate

C25H23ClFN3O6 — CID 141417595

IUPACtert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate
SMILESCC(C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(F)c(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O
InChIInChI=1S/C25H23ClFN3O6/c1-14(23(32)28-17-8-5-15(6-9-17)24(33)36-25(2,3)4)29-13-20(27)18(12-22(29)31)19-11-16(26)7-10-21(19)30(34)35/h5-14H,1-4H3,(H,28,32)
InChIKeyBTSKAHMTQMAAFS-UHFFFAOYSA-N
MW515.93 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate

tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate (PubChem CID 141417595) has the molecular formula C25H23ClFN3O6 and a molecular weight of 515.93 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate
PubChem CID141417595
Molecular FormulaC25H23ClFN3O6
Molecular Weight515.93 g/mol
Exact Mass515.13
IUPAC Nametert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate
SMILESCC(C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(F)c(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O
InChIInChI=1S/C25H23ClFN3O6/c1-14(23(32)28-17-8-5-15(6-9-17)24(33)36-25(2,3)4)29-13-20(27)18(12-22(29)31)19-11-16(26)7-10-21(19)30(34)35/h5-14H,1-4H3,(H,28,32)
InChIKeyBTSKAHMTQMAAFS-UHFFFAOYSA-N
XLogP5.37
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.93
LogP ≤ 55.37
H-Bond Donors ≤ 51
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'}

Analyze tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate
CID 125499721
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957
4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 147601345
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 86300784
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 146782348
tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 148781191
tert-butyl 4-[2-(2-oxopyrrolidin-1-yl)propanoylamino]benzoate
CID 67128323
tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate
CID 168875319
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
(2R)-N-(4-methylphenyl)-2-(5-nitro-2-oxo-1-pyridinyl)propanamide
CID 7467783
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate?
The IUPAC name of tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate (CID 141417595) is tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate?
The canonical SMILES for tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate is CC(C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(F)c(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O.
What is the InChIKey of tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate?
The InChIKey is BTSKAHMTQMAAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O6/c1-14(23(32)28-17-8-5-15(6-9-17)24(33)36-25(2,3)4)29-13-20(27)18(12-22(29)31)19-11-16(26)7-10-21(19)30(34)35/h5-14H,1-4H3,(H,28,32).
What are the key properties of tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate?
tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate has a molecular weight of 515.93 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(5-chloro-2-nitrophenyl)-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]benzoate is sourced from PubChem (CID 141417595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).