2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid

C15H12FNO4 — CID 104571575

IUPAC2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H12FNO4/c16-14-9-11(17(20)21)6-7-12(14)13(15(18)19)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,18,19)
InChIKeyXAAHCBJKMGBQKI-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.14
Rot. Bonds5

About 2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid

2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid (PubChem CID 104571575) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
PubChem CID104571575
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H12FNO4/c16-14-9-11(17(20)21)6-7-12(14)13(15(18)19)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,18,19)
InChIKeyXAAHCBJKMGBQKI-UHFFFAOYSA-N
XLogP3.14
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-fluoro-4-nitrophenyl)-4-methylpentanoic acid
CID 104571746
2-(4-fluoro-2-nitrophenyl)-3-phenylpropanoic acid
CID 104571516
2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79434530
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 82139950
1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene
CID 55162414
(2R)-2-amino-2-(2-fluoro-4-nitrophenyl)ethanol
CID 66514219
2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid
CID 112721183
2-(2-fluoro-4-nitrophenyl)pentan-3-one
CID 63549818
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
2-(3-nitro-4-pyridinyl)-3-phenylpropanoic acid
CID 104571521
2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate
CID 22215636

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid (CID 104571575) is 2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid?
The InChIKey is XAAHCBJKMGBQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-14-9-11(17(20)21)6-7-12(14)13(15(18)19)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,18,19).
What are the key properties of 2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid?
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid has a molecular weight of 289.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 104571575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).