2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid

C15H12FNO5 — CID 112720714

IUPAC2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO5/c16-11-4-2-10(3-5-11)12(15(19)20)7-9-1-6-14(18)13(8-9)17(21)22/h1-6,8,12,18H,7H2,(H,19,20)
InChIKeyBROGBYZGNJWEGL-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.85
Rot. Bonds5

About 2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid

2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid (PubChem CID 112720714) has the molecular formula C15H12FNO5 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
PubChem CID112720714
Molecular FormulaC15H12FNO5
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO5/c16-11-4-2-10(3-5-11)12(15(19)20)7-9-1-6-14(18)13(8-9)17(21)22/h1-6,8,12,18H,7H2,(H,19,20)
InChIKeyBROGBYZGNJWEGL-UHFFFAOYSA-N
XLogP2.85
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
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

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3-(4-Hydroxy-3,5-dinitrophenyl)propanoic acid
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CID 2774186
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CID 391007

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid (CID 112720714) is 2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The InChIKey is BROGBYZGNJWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5/c16-11-4-2-10(3-5-11)12(15(19)20)7-9-1-6-14(18)13(8-9)17(21)22/h1-6,8,12,18H,7H2,(H,19,20).
What are the key properties of 2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid has a molecular weight of 305.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 112720714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).