5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid

C31H33F3O4 — CID 58279747

IUPAC5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
SMILESCCCCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C31H33F3O4/c1-2-3-4-5-8-29(25-12-10-24(11-13-25)28(35)7-6-9-30(36)37)38-27-20-16-23(17-21-27)22-14-18-26(19-15-22)31(32,33)34/h10-21,29H,2-9H2,1H3,(H,36,37)
InChIKeyKWRGKMDXIZARAE-UHFFFAOYSA-N
MW526.60 g/mol
LogP8.90
Rot. Bonds14

About 5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid

5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid (PubChem CID 58279747) has the molecular formula C31H33F3O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
PubChem CID58279747
Molecular FormulaC31H33F3O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
SMILESCCCCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C31H33F3O4/c1-2-3-4-5-8-29(25-12-10-24(11-13-25)28(35)7-6-9-30(36)37)38-27-20-16-23(17-21-27)22-14-18-26(19-15-22)31(32,33)34/h10-21,29H,2-9H2,1H3,(H,36,37)
InChIKeyKWRGKMDXIZARAE-UHFFFAOYSA-N
XLogP8.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid?
The IUPAC name of 5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid (CID 58279747) is 5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid?
The canonical SMILES for 5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid is CCCCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid?
The InChIKey is KWRGKMDXIZARAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O4/c1-2-3-4-5-8-29(25-12-10-24(11-13-25)28(35)7-6-9-30(36)37)38-27-20-16-23(17-21-27)22-14-18-26(19-15-22)31(32,33)34/h10-21,29H,2-9H2,1H3,(H,36,37).
What are the key properties of 5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid?
5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid has a molecular weight of 526.60 g/mol, XLogP of 8.90, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid is sourced from PubChem (CID 58279747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).