[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate

C18H17ClN2O6 — CID 7229805

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O6/c1-2-16(27-13-6-4-3-5-7-13)18(23)26-11-17(22)20-14-10-12(19)8-9-15(14)21(24)25/h3-10,16H,2,11H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyNCKIUHLPPYVAKG-MRXNPFEDSA-N
MW392.80 g/mol
LogP3.59
Rot. Bonds8

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate (PubChem CID 7229805) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
PubChem CID7229805
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O6/c1-2-16(27-13-6-4-3-5-7-13)18(23)26-11-17(22)20-14-10-12(19)8-9-15(14)21(24)25/h3-10,16H,2,11H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyNCKIUHLPPYVAKG-MRXNPFEDSA-N
XLogP3.59
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.59
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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233372
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555565
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229794
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7555744
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853375
[2-(2-carbamoylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233387
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3969674
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555743
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7555599
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854012
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555603

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate (CID 7229805) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate is CC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The InChIKey is NCKIUHLPPYVAKG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-2-16(27-13-6-4-3-5-7-13)18(23)26-11-17(22)20-14-10-12(19)8-9-15(14)21(24)25/h3-10,16H,2,11H2,1H3,(H,20,22)/t16-/m1/s1.
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate has a molecular weight of 392.80 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate is sourced from PubChem (CID 7229805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).