3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide

C19H20Cl2N2O5 — CID 87432516

IUPAC3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
SMILESCc1cc(NC(=O)C(C)(O)COc2cc(C)c(Cl)c(C)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20Cl2N2O5/c1-10-7-13(5-6-14(10)23(26)27)22-18(24)19(4,25)9-28-15-8-11(2)16(20)12(3)17(15)21/h5-8,25H,9H2,1-4H3,(H,22,24)
InChIKeyIXQHCROWRXDANW-UHFFFAOYSA-N
MW427.28 g/mol
LogP4.60
Rot. Bonds6

About 3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide

3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide (PubChem CID 87432516) has the molecular formula C19H20Cl2N2O5 and a molecular weight of 427.28 g/mol. Its IUPAC name is 3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
PubChem CID87432516
Molecular FormulaC19H20Cl2N2O5
Molecular Weight427.28 g/mol
Exact Mass426.07
IUPAC Name3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
SMILESCc1cc(NC(=O)C(C)(O)COc2cc(C)c(Cl)c(C)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20Cl2N2O5/c1-10-7-13(5-6-14(10)23(26)27)22-18(24)19(4,25)9-28-15-8-11(2)16(20)12(3)17(15)21/h5-8,25H,9H2,1-4H3,(H,22,24)
InChIKeyIXQHCROWRXDANW-UHFFFAOYSA-N
XLogP4.60
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.60
H-Bond Donors ≤ 52
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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Related Compounds

(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
3-(3,5-dichlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526895
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286
2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87877458
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 158001861
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526672
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide (CID 87432516) is 3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide is Cc1cc(NC(=O)C(C)(O)COc2cc(C)c(Cl)c(C)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
The InChIKey is IXQHCROWRXDANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5/c1-10-7-13(5-6-14(10)23(26)27)22-18(24)19(4,25)9-28-15-8-11(2)16(20)12(3)17(15)21/h5-8,25H,9H2,1-4H3,(H,22,24).
What are the key properties of 3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide has a molecular weight of 427.28 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 87432516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).