4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid

C22H17ClFNO4 — CID 161417122

IUPAC4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid
SMILESC[C@H](CC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)10-20(26)19-11-16(23)12-25-21(19)29-18-8-6-17(24)7-9-18/h2-9,11-13H,10H2,1H3,(H,27,28)/t13-/m1/s1
InChIKeyVWFPFCKUIIFJRG-CYBMUJFWSA-N
MW413.83 g/mol
LogP5.74
Rot. Bonds7

About 4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid

4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid (PubChem CID 161417122) has the molecular formula C22H17ClFNO4 and a molecular weight of 413.83 g/mol. Its IUPAC name is 4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid
PubChem CID161417122
Molecular FormulaC22H17ClFNO4
Molecular Weight413.83 g/mol
Exact Mass413.08
IUPAC Name4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid
SMILESC[C@H](CC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)10-20(26)19-11-16(23)12-25-21(19)29-18-8-6-17(24)7-9-18/h2-9,11-13H,10H2,1H3,(H,27,28)/t13-/m1/s1
InChIKeyVWFPFCKUIIFJRG-CYBMUJFWSA-N
XLogP5.74
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid (CID 161417122) is 4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid is C[C@H](CC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid?
The InChIKey is VWFPFCKUIIFJRG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)10-20(26)19-11-16(23)12-25-21(19)29-18-8-6-17(24)7-9-18/h2-9,11-13H,10H2,1H3,(H,27,28)/t13-/m1/s1.
What are the key properties of 4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid?
4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid has a molecular weight of 413.83 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[5-chloro-2-(4-fluorophenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid is sourced from PubChem (CID 161417122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).