N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide

C17H16ClN3O5 — CID 86845100

IUPACN-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide
SMILESCC(=O)Nc1cc(NC(=O)CCOc2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C17H16ClN3O5/c1-11(22)19-16-10-12(2-7-15(16)18)20-17(23)8-9-26-14-5-3-13(4-6-14)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,23)
InChIKeyDIOUSOVHWWZOPR-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.61
Rot. Bonds7

About N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide

N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide (PubChem CID 86845100) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide
PubChem CID86845100
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC NameN-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide
SMILESCC(=O)Nc1cc(NC(=O)CCOc2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C17H16ClN3O5/c1-11(22)19-16-10-12(2-7-15(16)18)20-17(23)8-9-26-14-5-3-13(4-6-14)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,23)
InChIKeyDIOUSOVHWWZOPR-UHFFFAOYSA-N
XLogP3.61
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.61
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

N-(3-chloro-4-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38763807
N-(4-fluoro-3-nitrophenyl)-3-(4-nitrophenoxy)propanamide
CID 38701334
N-(4-chloro-3-nitrophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807182
N-(5-acetamido-2-chlorophenyl)-4-nitrobenzamide
CID 47064408
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892
N-(2-chloro-4-nitrophenyl)-3-phenoxypropanamide
CID 108795459
N-(2-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38770498
N-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632332
4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid
CID 881020
3-(4-chlorophenoxy)-N-(4-methoxy-3-nitrophenyl)propanamide
CID 108790150
N-(5-acetyl-2-chlorophenyl)-3-(4-methylphenoxy)propanamide
CID 108802815
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770418

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide?
The IUPAC name of N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide (CID 86845100) is N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide.
What is the SMILES notation for N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide?
The canonical SMILES for N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide is CC(=O)Nc1cc(NC(=O)CCOc2ccc([N+](=O)[O-])cc2)ccc1Cl.
What is the InChIKey of N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide?
The InChIKey is DIOUSOVHWWZOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-11(22)19-16-10-12(2-7-15(16)18)20-17(23)8-9-26-14-5-3-13(4-6-14)21(24)25/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide?
N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide has a molecular weight of 377.78 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide is sourced from PubChem (CID 86845100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).