N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide

C18H18N2O5 — CID 108807672

IUPACN-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
SMILESCOc1ccc(NC(=O)CCC(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-12-3-5-13(6-4-12)17(21)9-10-18(22)19-15-8-7-14(25-2)11-16(15)20(23)24/h3-8,11H,9-10H2,1-2H3,(H,19,22)
InChIKeyBYVBUYIONHYLPF-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.51
Rot. Bonds7

About N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide

N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 108807672) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID108807672
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
SMILESCOc1ccc(NC(=O)CCC(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-12-3-5-13(6-4-12)17(21)9-10-18(22)19-15-8-7-14(25-2)11-16(15)20(23)24/h3-8,11H,9-10H2,1-2H3,(H,19,22)
InChIKeyBYVBUYIONHYLPF-UHFFFAOYSA-N
XLogP3.51
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
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

3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate
CID 126186676
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
N-(4-methoxy-2-nitrophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827015
2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729454
N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide
CID 17191402
N-(4-methoxy-2-nitrophenyl)-3-(5-methylfuran-2-yl)propanamide
CID 16648625
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 126184937
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
N-(4-methoxy-2-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975810

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide (CID 108807672) is N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide is COc1ccc(NC(=O)CCC(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is BYVBUYIONHYLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12-3-5-13(6-4-12)17(21)9-10-18(22)19-15-8-7-14(25-2)11-16(15)20(23)24/h3-8,11H,9-10H2,1-2H3,(H,19,22).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 342.35 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 108807672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).