(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C19H21ClN2O4 — CID 8569313

IUPAC(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN2O4/c1-11(2)15-7-5-6-12(3)18(15)21-19(23)13(4)26-17-9-8-14(20)10-16(17)22(24)25/h5-11,13H,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyIXTUPLVSDNJFHT-ZDUSSCGKSA-N
MW376.84 g/mol
LogP5.09
Rot. Bonds6

About (2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide

(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 8569313) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID8569313
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN2O4/c1-11(2)15-7-5-6-12(3)18(15)21-19(23)13(4)26-17-9-8-14(20)10-16(17)22(24)25/h5-11,13H,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyIXTUPLVSDNJFHT-ZDUSSCGKSA-N
XLogP5.09
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide
CID 8569316
(2S)-2-(2,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)propanamide
CID 6922800
(2R)-2-(4-chloro-2-nitrophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7990797
(2R)-N-(2-methyl-6-propan-2-ylphenyl)-2-(4-nitrophenoxy)propanamide
CID 7816896
(2S)-N-(2-methyl-6-propan-2-ylphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 38017144
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 1293039
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide
CID 42938919
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 8569313) is (2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is IXTUPLVSDNJFHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-11(2)15-7-5-6-12(3)18(15)21-19(23)13(4)26-17-9-8-14(20)10-16(17)22(24)25/h5-11,13H,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 376.84 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 8569313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).