4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid

C28H29F3O3 — CID 68730719

IUPAC4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccccc2)cc(Oc2cccc(C(C)C)c2)c1C(F)(F)F
InChIInChI=1S/C28H29F3O3/c1-17(2)13-24(27(32)33)23-15-21(19-9-6-5-7-10-19)16-25(26(23)28(29,30)31)34-22-12-8-11-20(14-22)18(3)4/h5-12,14-18,24H,13H2,1-4H3,(H,32,33)
InChIKeyDHYZLKBTIDTIML-UHFFFAOYSA-N
MW470.53 g/mol
LogP8.50
Rot. Bonds8

About 4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid

4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 68730719) has the molecular formula C28H29F3O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID68730719
Molecular FormulaC28H29F3O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccccc2)cc(Oc2cccc(C(C)C)c2)c1C(F)(F)F
InChIInChI=1S/C28H29F3O3/c1-17(2)13-24(27(32)33)23-15-21(19-9-6-5-7-10-19)16-25(26(23)28(29,30)31)34-22-12-8-11-20(14-22)18(3)4/h5-12,14-18,24H,13H2,1-4H3,(H,32,33)
InChIKeyDHYZLKBTIDTIML-UHFFFAOYSA-N
XLogP8.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid (CID 68730719) is 4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccccc2)cc(Oc2cccc(C(C)C)c2)c1C(F)(F)F.
What is the InChIKey of 4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is DHYZLKBTIDTIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O3/c1-17(2)13-24(27(32)33)23-15-21(19-9-6-5-7-10-19)16-25(26(23)28(29,30)31)34-22-12-8-11-20(14-22)18(3)4/h5-12,14-18,24H,13H2,1-4H3,(H,32,33).
What are the key properties of 4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid?
4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 470.53 g/mol, XLogP of 8.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 68730719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).