3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide

C34H32Cl2F2N4O10 — CID 87877442

IUPAC3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)C(C)(O)COc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-].Cc1c(NC(=O)C(C)(O)COc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/2C17H16ClFN2O5/c2*1-10-14(4-3-5-15(10)21(24)25)20-16(22)17(2,23)9-26-11-6-7-13(19)12(18)8-11/h2*3-8,23H,9H2,1-2H3,(H,20,22)
InChIKeyDMZMITNTXDZKAR-UHFFFAOYSA-N
MW765.55 g/mol
LogP6.93
Rot. Bonds12

About 3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide

3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 87877442) has the molecular formula C34H32Cl2F2N4O10 and a molecular weight of 765.55 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID87877442
Molecular FormulaC34H32Cl2F2N4O10
Molecular Weight765.55 g/mol
Exact Mass764.15
IUPAC Name3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)C(C)(O)COc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-].Cc1c(NC(=O)C(C)(O)COc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/2C17H16ClFN2O5/c2*1-10-14(4-3-5-15(10)21(24)25)20-16(22)17(2,23)9-26-11-6-7-13(19)12(18)8-11/h2*3-8,23H,9H2,1-2H3,(H,20,22)
InChIKeyDMZMITNTXDZKAR-UHFFFAOYSA-N
XLogP6.93
TPSA203.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.55
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
N-(4-chloro-2-fluorophenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 9102471
N-(3-acetamido-2-methylphenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 38228993
3-(3-chloro-4-fluorophenoxy)-2,2-dimethylpropanehydrazide
CID 79627308
2-(3,4-dimethylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2991740
2-(4-chloro-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26507122
3-(3,5-dichlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526895
N-(2-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9393928
2,2,3,3-tetrafluoro-N-(2-methyl-3-nitrophenyl)propanamide
CID 103731946
(2R)-3-(3,4-difluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propanamide
CID 159119437
3-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 4111070

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide (CID 87877442) is 3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide is Cc1c(NC(=O)C(C)(O)COc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-].Cc1c(NC(=O)C(C)(O)COc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is DMZMITNTXDZKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16ClFN2O5/c2*1-10-14(4-3-5-15(10)21(24)25)20-16(22)17(2,23)9-26-11-6-7-13(19)12(18)8-11/h2*3-8,23H,9H2,1-2H3,(H,20,22).
What are the key properties of 3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide?
3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 765.55 g/mol, XLogP of 6.93, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 87877442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).