2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid

C23H18Cl2F3NO4 — CID 59508649

IUPAC2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
InChIInChI=1S/C23H18Cl2F3NO4/c1-12(22(33,23(26,27)28)15-5-8-20(30)29(2)11-15)16-6-3-13(9-18(16)24)14-4-7-17(21(31)32)19(25)10-14/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1
InChIKeyKUPDDOANIUZACD-YTEVENLXSA-N
MW500.30 g/mol
LogP5.61
Rot. Bonds5

About 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid

2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid (PubChem CID 59508649) has the molecular formula C23H18Cl2F3NO4 and a molecular weight of 500.30 g/mol. Its IUPAC name is 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid
PubChem CID59508649
Molecular FormulaC23H18Cl2F3NO4
Molecular Weight500.30 g/mol
Exact Mass499.06
IUPAC Name2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
InChIInChI=1S/C23H18Cl2F3NO4/c1-12(22(33,23(26,27)28)15-5-8-20(30)29(2)11-15)16-6-3-13(9-18(16)24)14-4-7-17(21(31)32)19(25)10-14/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1
InChIKeyKUPDDOANIUZACD-YTEVENLXSA-N
XLogP5.61
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.30
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid (CID 59508649) is 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid is C[C@@H](c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid?
The InChIKey is KUPDDOANIUZACD-YTEVENLXSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO4/c1-12(22(33,23(26,27)28)15-5-8-20(30)29(2)11-15)16-6-3-13(9-18(16)24)14-4-7-17(21(31)32)19(25)10-14/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1.
What are the key properties of 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid?
2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid has a molecular weight of 500.30 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 59508649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).