(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide

C19H21ClN2O4 — CID 41251835

IUPAC(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide
SMILESCC[C@@H](C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN2O4/c1-4-12(2)15-7-5-6-8-18(15)26-13(3)19(23)21-14-9-10-16(20)17(11-14)22(24)25/h5-13H,4H2,1-3H3,(H,21,23)/t12-,13+/m1/s1
InChIKeyOEIUNUWYYFPUCA-OLZOCXBDSA-N
MW376.84 g/mol
LogP5.17
Rot. Bonds7

About (2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide

(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide (PubChem CID 41251835) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide
PubChem CID41251835
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide
SMILESCC[C@@H](C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN2O4/c1-4-12(2)15-7-5-6-8-18(15)26-13(3)19(23)21-14-9-10-16(20)17(11-14)22(24)25/h5-13H,4H2,1-3H3,(H,21,23)/t12-,13+/m1/s1
InChIKeyOEIUNUWYYFPUCA-OLZOCXBDSA-N
XLogP5.17
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.17
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

N-(4-chloro-3-nitrophenyl)-2-(3-chlorophenoxy)propanamide
CID 5206007
2-(2-butan-2-ylphenoxy)-N-phenylpropanamide
CID 17129825
2-(2-butan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 54781417
2-(2-butan-2-ylphenoxy)-N-(2,4,5-trichlorophenyl)propanamide
CID 17129881
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide
CID 8569316
(2R)-2-(3-bromophenoxy)-N-(4-chloro-3-nitrophenyl)propanamide
CID 1177889
N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)propanamide
CID 101326817
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
N-(4-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943658
2-(2-butan-2-ylphenoxy)-N-(4-nitrophenyl)butanamide
CID 17150622
N-[3-[2-(2-butan-2-ylphenoxy)propanoylamino]phenyl]-2,2-dimethylpropanamide
CID 17204655
2-(2-butan-2-ylphenoxy)-N-(3-nitrophenyl)butanamide
CID 17150578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide (CID 41251835) is (2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide is CC[C@@H](C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide?
The InChIKey is OEIUNUWYYFPUCA-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-4-12(2)15-7-5-6-8-18(15)26-13(3)19(23)21-14-9-10-16(20)17(11-14)22(24)25/h5-13H,4H2,1-3H3,(H,21,23)/t12-,13+/m1/s1.
What are the key properties of (2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide?
(2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide has a molecular weight of 376.84 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-chloro-3-nitrophenyl)propanamide is sourced from PubChem (CID 41251835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).