[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate

C18H15Cl3N2O6 — CID 23958969

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15Cl3N2O6/c1-9(17(24)22-15-5-4-12(23(26)27)8-13(15)20)29-18(25)10(2)28-16-6-3-11(19)7-14(16)21/h3-10H,1-2H3,(H,22,24)
InChIKeyGDBYTSINVOSZIF-UHFFFAOYSA-N
MW461.69 g/mol
LogP4.89
Rot. Bonds7

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate (PubChem CID 23958969) has the molecular formula C18H15Cl3N2O6 and a molecular weight of 461.69 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
PubChem CID23958969
Molecular FormulaC18H15Cl3N2O6
Molecular Weight461.69 g/mol
Exact Mass460.00
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15Cl3N2O6/c1-9(17(24)22-15-5-4-12(23(26)27)8-13(15)20)29-18(25)10(2)28-16-6-3-11(19)7-14(16)21/h3-10H,1-2H3,(H,22,24)
InChIKeyGDBYTSINVOSZIF-UHFFFAOYSA-N
XLogP4.89
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.69
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23822406
(2S)-2-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
CID 7278991
2-(2,4-dichlorophenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 5226893
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,4-difluorophenyl)propanamide
CID 8956858
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862555
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
N-(4-amino-2-chlorophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 110209226
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862498

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate (CID 23958969) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate is CC(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is GDBYTSINVOSZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O6/c1-9(17(24)22-15-5-4-12(23(26)27)8-13(15)20)29-18(25)10(2)28-16-6-3-11(19)7-14(16)21/h3-10H,1-2H3,(H,22,24).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 461.69 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 23958969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).