propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate

C23H19ClFN3O5 — CID 70542856

IUPACpropan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
SMILESCC(C)OC(=NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C23H19ClFN3O5/c1-14(2)32-22(18-5-3-4-6-20(18)25)27-23(29)26-15-7-12-21(19(24)13-15)33-17-10-8-16(9-11-17)28(30)31/h3-14H,1-2H3,(H,26,29)
InChIKeyRAAFOHLXLSCKJR-UHFFFAOYSA-N
MW471.87 g/mol
LogP6.58
Rot. Bonds6

About propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate

propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate (PubChem CID 70542856) has the molecular formula C23H19ClFN3O5 and a molecular weight of 471.87 g/mol. Its IUPAC name is propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate.

Molecular Properties

Compound Namepropan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
PubChem CID70542856
Molecular FormulaC23H19ClFN3O5
Molecular Weight471.87 g/mol
Exact Mass471.10
IUPAC Namepropan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
SMILESCC(C)OC(=NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C23H19ClFN3O5/c1-14(2)32-22(18-5-3-4-6-20(18)25)27-23(29)26-15-7-12-21(19(24)13-15)33-17-10-8-16(9-11-17)28(30)31/h3-14H,1-2H3,(H,26,29)
InChIKeyRAAFOHLXLSCKJR-UHFFFAOYSA-N
XLogP6.58
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.87
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
CID 20520294
ethyl N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
CID 70542751
ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
CID 70544484
2-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzamide
CID 23733524
N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxybenzamide
CID 12598084
N-(3,4-dihydroxyphenyl)-2-(4-nitrophenoxy)benzamide
CID 70868013
N-(3-chloro-4-nitrophenyl)-2-fluorobenzamide
CID 18542951
N-[4-(2,4-dichlorophenoxy)phenyl]-3-nitrobenzamide
CID 1321722
1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232
[3-methyl-4-(4-nitrophenoxy)phenyl]carbamic acid
CID 69145418
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate?
The IUPAC name of propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate (CID 70542856) is propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate.
What is the SMILES notation for propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate?
The canonical SMILES for propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate is CC(C)OC(=NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccccc1F.
What is the InChIKey of propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate?
The InChIKey is RAAFOHLXLSCKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O5/c1-14(2)32-22(18-5-3-4-6-20(18)25)27-23(29)26-15-7-12-21(19(24)13-15)33-17-10-8-16(9-11-17)28(30)31/h3-14H,1-2H3,(H,26,29).
What are the key properties of propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate?
propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate has a molecular weight of 471.87 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate is sourced from PubChem (CID 70542856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).