4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid

C₂₅H₁₉ClF₃NO₅ — CID 158527066

About 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid

4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid (PubChem CID 158527066) has the molecular formula C₂₅H₁₉ClF₃NO₅ and a molecular weight of 505.88 g/mol. Its IUPAC name is 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid
• PubChem CID: 158527066
• Molecular Formula: C₂₅H₁₉ClF₃NO₅
• Molecular Weight: 505.88 g/mol
• Exact Mass: 505.09
• IUPAC Name: 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
• InChI: InChI=1S/C25H19ClF3NO5/c26-21-6-3-16(13-20(21)25(27,28)29)12-17(31)11-15-1-4-18(5-2-15)35-19-9-10-30-22(14-19)23(32)7-8-24(33)34/h1-6,9-10,13-14H,7-8,11-12H2,(H,33,34)
• InChIKey: ZGVANKSUCULURW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 93.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.88
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid (CID 158527066) is 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.

What is the InChIKey of 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid?

The InChIKey is ZGVANKSUCULURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3NO5/c26-21-6-3-16(13-20(21)25(27,28)29)12-17(31)11-15-1-4-18(5-2-15)35-19-9-10-30-22(14-19)23(32)7-8-24(33)34/h1-6,9-10,13-14H,7-8,11-12H2,(H,33,34).

What are the key properties of 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid?

4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid has a molecular weight of 505.88 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 158527066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158527066 — identifiers, structure, computed properties (public domain)

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