[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

C18H17Cl2N3O6 — CID 40834876

IUPAC[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCCO)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O6/c1-10(17(25)22-16-4-2-11(19)8-14(16)20)29-18(26)13-9-12(23(27)28)3-5-15(13)21-6-7-24/h2-5,8-10,21,24H,6-7H2,1H3,(H,22,25)/t10-/m1/s1
InChIKeyFOVBARYGHGOEMX-SNVBAGLBSA-N
MW442.26 g/mol
LogP3.49
Rot. Bonds8

About [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 40834876) has the molecular formula C18H17Cl2N3O6 and a molecular weight of 442.26 g/mol. Its IUPAC name is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID40834876
Molecular FormulaC18H17Cl2N3O6
Molecular Weight442.26 g/mol
Exact Mass441.05
IUPAC Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCCO)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O6/c1-10(17(25)22-16-4-2-11(19)8-14(16)20)29-18(26)13-9-12(23(27)28)3-5-15(13)21-6-7-24/h2-5,8-10,21,24H,6-7H2,1H3,(H,22,25)/t10-/m1/s1
InChIKeyFOVBARYGHGOEMX-SNVBAGLBSA-N
XLogP3.49
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 53.49
H-Bond Donors ≤ 53
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'}

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Related Compounds

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18076630
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970916
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
[(1R)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983333
[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983332
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 25332983
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23958969
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 4572506

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 40834876) is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCCO)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is FOVBARYGHGOEMX-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17Cl2N3O6/c1-10(17(25)22-16-4-2-11(19)8-14(16)20)29-18(26)13-9-12(23(27)28)3-5-15(13)21-6-7-24/h2-5,8-10,21,24H,6-7H2,1H3,(H,22,25)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 442.26 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 40834876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).