N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide

C16H12ClFN2O4 — CID 108807032

IUPACN-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O4/c17-11-3-6-13(14(9-11)20(23)24)19-16(22)8-7-15(21)10-1-4-12(18)5-2-10/h1-6,9H,7-8H2,(H,19,22)
InChIKeyBSSLAKLWYDOZEM-UHFFFAOYSA-N
MW350.73 g/mol
LogP3.99
Rot. Bonds6

About N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide

N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 108807032) has the molecular formula C16H12ClFN2O4 and a molecular weight of 350.73 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
PubChem CID108807032
Molecular FormulaC16H12ClFN2O4
Molecular Weight350.73 g/mol
Exact Mass350.05
IUPAC NameN-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O4/c17-11-3-6-13(14(9-11)20(23)24)19-16(22)8-7-15(21)10-1-4-12(18)5-2-10/h1-6,9H,7-8H2,(H,19,22)
InChIKeyBSSLAKLWYDOZEM-UHFFFAOYSA-N
XLogP3.99
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 53.99
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-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
4-(4-chlorophenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 42029067
prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate
CID 2830837
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108807672
N-(2-fluoro-5-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 26664203
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35588083
N-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26664486
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide
CID 9411044

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide (CID 108807032) is N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide is O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is BSSLAKLWYDOZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O4/c17-11-3-6-13(14(9-11)20(23)24)19-16(22)8-7-15(21)10-1-4-12(18)5-2-10/h1-6,9H,7-8H2,(H,19,22).
What are the key properties of N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide?
N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 350.73 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 108807032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).