3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid

C18H14ClF3O3 — CID 66759338

IUPAC3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESO=C(O)CC(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF3O3/c19-15-7-3-11(4-8-15)13(10-17(24)25)9-16(23)12-1-5-14(6-2-12)18(20,21)22/h1-8,13H,9-10H2,(H,24,25)
InChIKeyPRAVUEHOUSEHET-UHFFFAOYSA-N
MW370.75 g/mol
LogP5.19
Rot. Bonds6

About 3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid

3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 66759338) has the molecular formula C18H14ClF3O3 and a molecular weight of 370.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID66759338
Molecular FormulaC18H14ClF3O3
Molecular Weight370.75 g/mol
Exact Mass370.06
IUPAC Name3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESO=C(O)CC(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF3O3/c19-15-7-3-11(4-8-15)13(10-17(24)25)9-16(23)12-1-5-14(6-2-12)18(20,21)22/h1-8,13H,9-10H2,(H,24,25)
InChIKeyPRAVUEHOUSEHET-UHFFFAOYSA-N
XLogP5.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.75
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid (CID 66759338) is 3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid is O=C(O)CC(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is PRAVUEHOUSEHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3O3/c19-15-7-3-11(4-8-15)13(10-17(24)25)9-16(23)12-1-5-14(6-2-12)18(20,21)22/h1-8,13H,9-10H2,(H,24,25).
What are the key properties of 3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 370.75 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 66759338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).