2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid

C23H18Cl2F3NO4 — CID 91377439

IUPAC2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid
SMILESCc1[nH]c(=O)ccc1C(O)(C(C)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)cc1Cl)C(F)(F)F
InChIInChI=1S/C23H18Cl2F3NO4/c1-11(22(33,23(26,27)28)17-6-8-20(30)29-12(17)2)15-5-3-14(10-19(15)25)13-4-7-18(24)16(9-13)21(31)32/h3-11,33H,1-2H3,(H,29,30)(H,31,32)
InChIKeyABAXPMNZSPOEOI-UHFFFAOYSA-N
MW500.30 g/mol
LogP5.91
Rot. Bonds5

About 2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid

2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid (PubChem CID 91377439) has the molecular formula C23H18Cl2F3NO4 and a molecular weight of 500.30 g/mol. Its IUPAC name is 2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid
PubChem CID91377439
Molecular FormulaC23H18Cl2F3NO4
Molecular Weight500.30 g/mol
Exact Mass499.06
IUPAC Name2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid
SMILESCc1[nH]c(=O)ccc1C(O)(C(C)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)cc1Cl)C(F)(F)F
InChIInChI=1S/C23H18Cl2F3NO4/c1-11(22(33,23(26,27)28)17-6-8-20(30)29-12(17)2)15-5-3-14(10-19(15)25)13-4-7-18(24)16(9-13)21(31)32/h3-11,33H,1-2H3,(H,29,30)(H,31,32)
InChIKeyABAXPMNZSPOEOI-UHFFFAOYSA-N
XLogP5.91
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.30
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid (CID 91377439) is 2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid is Cc1[nH]c(=O)ccc1C(O)(C(C)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)cc1Cl)C(F)(F)F.
What is the InChIKey of 2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid?
The InChIKey is ABAXPMNZSPOEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO4/c1-11(22(33,23(26,27)28)17-6-8-20(30)29-12(17)2)15-5-3-14(10-19(15)25)13-4-7-18(24)16(9-13)21(31)32/h3-11,33H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid?
2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid has a molecular weight of 500.30 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 91377439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).