2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid

C24H20Cl2F3NO5 — CID 66699365

About 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid

2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (PubChem CID 66699365) has the molecular formula C24H20Cl2F3NO5 and a molecular weight of 530.33 g/mol. Its IUPAC name is 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
• PubChem CID: 66699365
• Molecular Formula: C24H20Cl2F3NO5
• Molecular Weight: 530.33 g/mol
• Exact Mass: 529.07
• IUPAC Name: 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
• SMILES: Cc1cc(C(O)(C(C)c2ccc(Oc3ccc(Cl)c(C(=O)O)c3)cc2Cl)C(F)(F)F)cn(C)c1=O
• InChI: InChI=1S/C24H20Cl2F3NO5/c1-12-8-14(11-30(3)21(12)31)23(34,24(27,28)29)13(2)17-6-4-16(10-20(17)26)35-15-5-7-19(25)18(9-15)22(32)33/h4-11,13,34H,1-3H3,(H,32,33)
• InChIKey: UGBKCUDENUAHOG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.33
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?

The IUPAC name of 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (CID 66699365) is 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

What is the SMILES notation for 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?

The canonical SMILES for 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is Cc1cc(C(O)(C(C)c2ccc(Oc3ccc(Cl)c(C(=O)O)c3)cc2Cl)C(F)(F)F)cn(C)c1=O.

What is the InChIKey of 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?

The InChIKey is UGBKCUDENUAHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F3NO5/c1-12-8-14(11-30(3)21(12)31)23(34,24(27,28)29)13(2)17-6-4-16(10-20(17)26)35-15-5-7-19(25)18(9-15)22(32)33/h4-11,13,34H,1-3H3,(H,32,33).

What are the key properties of 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?

2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid has a molecular weight of 530.33 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 66699365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).