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

C23H19ClFNO4 — CID 158608768

IUPAC4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid
SMILESCc1cc(Oc2ncc(Cl)cc2C(=O)C[C@@H](C)c2ccc(C(=O)O)cc2)ccc1F
InChIInChI=1S/C23H19ClFNO4/c1-13(15-3-5-16(6-4-15)23(28)29)10-21(27)19-11-17(24)12-26-22(19)30-18-7-8-20(25)14(2)9-18/h3-9,11-13H,10H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyHWOJWJFNZPHFRG-CYBMUJFWSA-N
MW427.86 g/mol
LogP6.05
Rot. Bonds7

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

4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid (PubChem CID 158608768) has the molecular formula C23H19ClFNO4 and a molecular weight of 427.86 g/mol. Its IUPAC name is 4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid
PubChem CID158608768
Molecular FormulaC23H19ClFNO4
Molecular Weight427.86 g/mol
Exact Mass427.10
IUPAC Name4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid
SMILESCc1cc(Oc2ncc(Cl)cc2C(=O)C[C@@H](C)c2ccc(C(=O)O)cc2)ccc1F
InChIInChI=1S/C23H19ClFNO4/c1-13(15-3-5-16(6-4-15)23(28)29)10-21(27)19-11-17(24)12-26-22(19)30-18-7-8-20(25)14(2)9-18/h3-9,11-13H,10H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyHWOJWJFNZPHFRG-CYBMUJFWSA-N
XLogP6.05
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.86
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic Acid
CID 11577792
4-[(1S)-1-({[5-Chloro-2-(3-chlorophenoxy)pyridin-3-YL]carbonyl}amino)ethyl]benzoic acid
CID 11502889
4-[(1S)-1-({[5-Chloro-2-(3,5-difluorophenoxy)pyridin-3-YL]carbonyl}amino)ethyl]benzoic acid
CID 11502930
4-[(1S)-1-({[5-Chloro-2-(2,3-difluorophenoxy)pyridin-3-YL]carbonyl}amino)ethyl]benzoic acid
CID 11561083
4-[(1S)-1-({[5-Chloro-2-(2,5-difluorophenoxy)pyridin-3-YL]carbonyl}amino)ethyl]benzoic acid
CID 11582853
4-[(1S)-1-({[5-chloro-2-(3-cyanophenoxy)pyridin-3-yl]carbonyl}amino)ethyl]benzoic acid
CID 11618662
4-[(1S)-1-({[5-Chloro-2-(4-chlorophenoxy)pyridin-3-YL]carbonyl}amino)ethyl]benzoic acid
CID 11626153
4-[(1S)-1-({[5-Chloro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)ethyl]benzoic acid
CID 11683088
4-[(1S)-1-[[5-chloro-2-(3,4-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11697738
5-(2-(2-(4-Fluorobenzyloxy)-5-chlorophenyl)cyclopent-1-enyl)-2-methylnicotinic acid
CID 44430775
4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905312
4-[1-({[5-Fluoro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)propyl]benzoic acid
CID 58905313

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid (CID 158608768) is 4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid is Cc1cc(Oc2ncc(Cl)cc2C(=O)C[C@@H](C)c2ccc(C(=O)O)cc2)ccc1F.
What is the InChIKey of 4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid?
The InChIKey is HWOJWJFNZPHFRG-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19ClFNO4/c1-13(15-3-5-16(6-4-15)23(28)29)10-21(27)19-11-17(24)12-26-22(19)30-18-7-8-20(25)14(2)9-18/h3-9,11-13H,10H2,1-2H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid?
4-[(2R)-4-[5-chloro-2-(4-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid has a molecular weight of 427.86 g/mol, XLogP of 6.05, 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-fluoro-3-methylphenoxy)-3-pyridinyl]-4-oxobutan-2-yl]benzoic acid is sourced from PubChem (CID 158608768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).