N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide

C17H15FN2O5 — CID 49097914

IUPACN-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15FN2O5/c1-25-13-5-2-11(3-6-13)16(21)8-9-17(22)19-12-4-7-14(18)15(10-12)20(23)24/h2-7,10H,8-9H2,1H3,(H,19,22)
InChIKeyIOYVUOQXECREGP-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.34
Rot. Bonds7

About N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide

N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide (PubChem CID 49097914) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
PubChem CID49097914
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC NameN-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15FN2O5/c1-25-13-5-2-11(3-6-13)16(21)8-9-17(22)19-12-4-7-14(18)15(10-12)20(23)24/h2-7,10H,8-9H2,1H3,(H,19,22)
InChIKeyIOYVUOQXECREGP-UHFFFAOYSA-N
XLogP3.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.34
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

N-(4-fluoro-3-nitrophenyl)-4-naphthalen-2-yl-4-oxobutanamide
CID 9077002
3-(3,5-dimethoxyphenyl)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 9076945
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
N-(4-fluoro-3-nitrophenyl)-2-(3-methoxyphenoxy)acetamide
CID 112787411
N-(4-fluoro-3-nitrophenyl)-3-(4-nitrophenoxy)propanamide
CID 38701334
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108807672
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 3604523
N-(4-fluoro-3-nitrophenyl)-5-hydroxypentanamide
CID 79198639
N-(4-iodophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 84569328
N-(4-fluoro-3-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3377488
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
5-amino-N-(4-fluoro-3-nitrophenyl)-4-methylpentanamide
CID 82011167

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide (CID 49097914) is N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide?
The InChIKey is IOYVUOQXECREGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-25-13-5-2-11(3-6-13)16(21)8-9-17(22)19-12-4-7-14(18)15(10-12)20(23)24/h2-7,10H,8-9H2,1H3,(H,19,22).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide?
N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide has a molecular weight of 346.31 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 49097914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).