(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide

C17H17ClN2O4 — CID 7082956

IUPAC(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C
InChIInChI=1S/C17H17ClN2O4/c1-10-9-14(20(22)23)5-6-15(10)19-17(21)12(3)24-16-7-4-13(18)8-11(16)2/h4-9,12H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyGJLYTKAWRZHWHW-LBPRGKRZSA-N
MW348.79 g/mol
LogP4.27
Rot. Bonds5

About (2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide

(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 7082956) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID7082956
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C
InChIInChI=1S/C17H17ClN2O4/c1-10-9-14(20(22)23)5-6-15(10)19-17(21)12(3)24-16-7-4-13(18)8-11(16)2/h4-9,12H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyGJLYTKAWRZHWHW-LBPRGKRZSA-N
XLogP4.27
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.27
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)-2-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
CID 7278991
2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 4158916
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7409517
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
2-(4-chloro-2-methylphenoxy)-N-(2,4-dimethylphenyl)propanamide
CID 2788084
2-(2,4-dichlorophenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 5226893
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7990835
(2R)-N-(2-methyl-4-nitrophenyl)-2-phenoxypropanamide
CID 7453832
(2S)-N-(2-methyl-4-nitrophenyl)-2-phenoxypropanamide
CID 7453834
(2S)-N-(2,4-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947097
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 1371714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide (CID 7082956) is (2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C.
What is the InChIKey of (2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is GJLYTKAWRZHWHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-10-9-14(20(22)23)5-6-15(10)19-17(21)12(3)24-16-7-4-13(18)8-11(16)2/h4-9,12H,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide?
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 348.79 g/mol, XLogP of 4.27, 5 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-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 7082956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).