4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide

C18H18N2O5 — CID 108796760

IUPAC4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1C
InChIInChI=1S/C18H18N2O5/c1-11-3-4-13(9-12(11)2)16(21)7-8-18(23)19-15-10-14(20(24)25)5-6-17(15)22/h3-6,9-10,22H,7-8H2,1-2H3,(H,19,23)
InChIKeyXRKOJPUIVXIRST-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.52
Rot. Bonds6

About 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide

4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide (PubChem CID 108796760) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide
PubChem CID108796760
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1C
InChIInChI=1S/C18H18N2O5/c1-11-3-4-13(9-12(11)2)16(21)7-8-18(23)19-15-10-14(20(24)25)5-6-17(15)22/h3-6,9-10,22H,7-8H2,1-2H3,(H,19,23)
InChIKeyXRKOJPUIVXIRST-UHFFFAOYSA-N
XLogP3.52
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide
CID 108807985
3-amino-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 107744574
5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
CID 3546109
N-(2-hydroxy-5-nitrophenyl)-3-(4-methylphenyl)propanamide
CID 17342552
N-(2-hydroxy-5-nitrophenyl)-2-(2,4,5-trimethylphenoxy)acetamide
CID 17342422
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
N-(5-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 9272793
N-(2-hydroxy-5-nitrophenyl)-2-(3-methylphenyl)acetamide
CID 103863285
N-(2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103944777
2-(cyclopropylamino)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 107744629

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide (CID 108796760) is 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide?
The InChIKey is XRKOJPUIVXIRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-3-4-13(9-12(11)2)16(21)7-8-18(23)19-15-10-14(20(24)25)5-6-17(15)22/h3-6,9-10,22H,7-8H2,1-2H3,(H,19,23).
What are the key properties of 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide has a molecular weight of 342.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide is sourced from PubChem (CID 108796760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).