4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide

C16H13FN2O4 — CID 9411044

IUPAC4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN2O4/c17-12-6-4-11(5-7-12)15(20)8-9-16(21)18-13-2-1-3-14(10-13)19(22)23/h1-7,10H,8-9H2,(H,18,21)
InChIKeyWNRCBWWPQHOQSY-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.34
Rot. Bonds6

About 4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide

4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide (PubChem CID 9411044) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide
PubChem CID9411044
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN2O4/c17-12-6-4-11(5-7-12)15(20)8-9-16(21)18-13-2-1-3-14(10-13)19(22)23/h1-7,10H,8-9H2,(H,18,21)
InChIKeyWNRCBWWPQHOQSY-UHFFFAOYSA-N
XLogP3.34
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
CID 2291760
3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid
CID 108795529
N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 26561688
potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide
CID 171150748
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317
N-(3,4-difluorophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 9165788
N-(3-fluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 26579364
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
N-(4-anilinophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 46467442
N-[3-(ethylaminomethyl)phenyl]-4-(4-fluorophenyl)-4-oxobutanamide;hydrochloride
CID 119438414
(5R)-5-benzoyl-N-(3-nitrophenyl)-4-oxoheptanamide
CID 124632144

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide (CID 9411044) is 4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide is O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide?
The InChIKey is WNRCBWWPQHOQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c17-12-6-4-11(5-7-12)15(20)8-9-16(21)18-13-2-1-3-14(10-13)19(22)23/h1-7,10H,8-9H2,(H,18,21).
What are the key properties of 4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide?
4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide has a molecular weight of 316.29 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide is sourced from PubChem (CID 9411044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).