2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid

C21H15ClFNO4 — CID 22612194

IUPAC2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid
SMILESO=C(O)C(Cc1ccccc1Cl)C(=O)c1cccnc1Oc1ccc(F)cc1
InChIInChI=1S/C21H15ClFNO4/c22-18-6-2-1-4-13(18)12-17(21(26)27)19(25)16-5-3-11-24-20(16)28-15-9-7-14(23)8-10-15/h1-11,17H,12H2,(H,26,27)
InChIKeyBBDXJSLJRPZSKS-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.79
Rot. Bonds7

About 2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid

2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid (PubChem CID 22612194) has the molecular formula C21H15ClFNO4 and a molecular weight of 399.81 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid
PubChem CID22612194
Molecular FormulaC21H15ClFNO4
Molecular Weight399.81 g/mol
Exact Mass399.07
IUPAC Name2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid
SMILESO=C(O)C(Cc1ccccc1Cl)C(=O)c1cccnc1Oc1ccc(F)cc1
InChIInChI=1S/C21H15ClFNO4/c22-18-6-2-1-4-13(18)12-17(21(26)27)19(25)16-5-3-11-24-20(16)28-15-9-7-14(23)8-10-15/h1-11,17H,12H2,(H,26,27)
InChIKeyBBDXJSLJRPZSKS-UHFFFAOYSA-N
XLogP4.79
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid (CID 22612194) is 2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid is O=C(O)C(Cc1ccccc1Cl)C(=O)c1cccnc1Oc1ccc(F)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid?
The InChIKey is BBDXJSLJRPZSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO4/c22-18-6-2-1-4-13(18)12-17(21(26)27)19(25)16-5-3-11-24-20(16)28-15-9-7-14(23)8-10-15/h1-11,17H,12H2,(H,26,27).
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid?
2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid has a molecular weight of 399.81 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3-[2-(4-fluorophenoxy)-3-pyridinyl]-3-oxopropanoic acid is sourced from PubChem (CID 22612194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).