4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid

C16H12FNO5 — CID 21437973

IUPAC4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C16H12FNO5/c17-14-9-12(18(22)23)5-6-13(14)10-1-3-11(4-2-10)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyQTOGXZQXFICUCE-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.45
Rot. Bonds6

About 4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid

4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid (PubChem CID 21437973) has the molecular formula C16H12FNO5 and a molecular weight of 317.27 g/mol. Its IUPAC name is 4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid
PubChem CID21437973
Molecular FormulaC16H12FNO5
Molecular Weight317.27 g/mol
Exact Mass317.07
IUPAC Name4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C16H12FNO5/c17-14-9-12(18(22)23)5-6-13(14)10-1-3-11(4-2-10)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyQTOGXZQXFICUCE-UHFFFAOYSA-N
XLogP3.45
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid (CID 21437973) is 4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2F)cc1.
What is the InChIKey of 4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid?
The InChIKey is QTOGXZQXFICUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO5/c17-14-9-12(18(22)23)5-6-13(14)10-1-3-11(4-2-10)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21).
What are the key properties of 4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid?
4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid has a molecular weight of 317.27 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-4-nitrophenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 21437973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).