2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid

C15H11ClFNO4 — CID 82139950

IUPAC2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1Cl
InChIInChI=1S/C15H11ClFNO4/c16-12-2-1-3-13(17)14(12)11(15(19)20)8-9-4-6-10(7-5-9)18(21)22/h1-7,11H,8H2,(H,19,20)
InChIKeySSAYWPGQUBUUDS-UHFFFAOYSA-N
MW323.71 g/mol
LogP3.80
Rot. Bonds5

About 2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid

2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid (PubChem CID 82139950) has the molecular formula C15H11ClFNO4 and a molecular weight of 323.71 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid
PubChem CID82139950
Molecular FormulaC15H11ClFNO4
Molecular Weight323.71 g/mol
Exact Mass323.04
IUPAC Name2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1Cl
InChIInChI=1S/C15H11ClFNO4/c16-12-2-1-3-13(17)14(12)11(15(19)20)8-9-4-6-10(7-5-9)18(21)22/h1-7,11H,8H2,(H,19,20)
InChIKeySSAYWPGQUBUUDS-UHFFFAOYSA-N
XLogP3.80
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 53.80
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

1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
CID 63518677
2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79434530
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575
2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid
CID 175705860
2-(2-chloro-6-fluorophenyl)hexanoic acid
CID 175420483
1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461161
2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate
CID 22215636
1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656820
5-[2-carboxy-2-(2,6-dichlorophenyl)ethyl]furan-2-carboxylic acid
CID 82140494
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid (CID 82139950) is 2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid?
The InChIKey is SSAYWPGQUBUUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO4/c16-12-2-1-3-13(17)14(12)11(15(19)20)8-9-4-6-10(7-5-9)18(21)22/h1-7,11H,8H2,(H,19,20).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid?
2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid has a molecular weight of 323.71 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 82139950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).