[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate

C21H13Cl3N2O5 — CID 25361943

IUPAC[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H13Cl3N2O5/c22-13-6-7-18(26(29)30)17(11-13)21(28)31-19(12-4-2-1-3-5-12)20(27)25-16-9-14(23)8-15(24)10-16/h1-11,19H,(H,25,27)/t19-/m1/s1
InChIKeyLNHZIEBGCIYNSR-LJQANCHMSA-N
MW479.70 g/mol
LogP6.09
Rot. Bonds6

About [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate

[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate (PubChem CID 25361943) has the molecular formula C21H13Cl3N2O5 and a molecular weight of 479.70 g/mol. Its IUPAC name is [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
PubChem CID25361943
Molecular FormulaC21H13Cl3N2O5
Molecular Weight479.70 g/mol
Exact Mass477.99
IUPAC Name[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H13Cl3N2O5/c22-13-6-7-18(26(29)30)17(11-13)21(28)31-19(12-4-2-1-3-5-12)20(27)25-16-9-14(23)8-15(24)10-16/h1-11,19H,(H,25,27)/t19-/m1/s1
InChIKeyLNHZIEBGCIYNSR-LJQANCHMSA-N
XLogP6.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.70
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8604079
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 4038546
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
[(1R)-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
[(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate
CID 33130448
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 7759895
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2467611
ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2432184
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787396

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate (CID 25361943) is [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate is O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is LNHZIEBGCIYNSR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H13Cl3N2O5/c22-13-6-7-18(26(29)30)17(11-13)21(28)31-19(12-4-2-1-3-5-12)20(27)25-16-9-14(23)8-15(24)10-16/h1-11,19H,(H,25,27)/t19-/m1/s1.
What are the key properties of [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate?
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 479.70 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 25361943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).