2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid

C22H25F3O3 — CID 11090513

IUPAC2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(CCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C22H25F3O3/c1-3-17(21(26)27)13-16-9-12-20(28-2)18(14-16)6-4-5-15-7-10-19(11-8-15)22(23,24)25/h7-12,14,17H,3-6,13H2,1-2H3,(H,26,27)
InChIKeyTYVNBJSZYWXLCK-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.54
Rot. Bonds9

About 2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid

2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid (PubChem CID 11090513) has the molecular formula C22H25F3O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid
PubChem CID11090513
Molecular FormulaC22H25F3O3
Molecular Weight394.43 g/mol
Exact Mass394.18
IUPAC Name2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(CCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C22H25F3O3/c1-3-17(21(26)27)13-16-9-12-20(28-2)18(14-16)6-4-5-15-7-10-19(11-8-15)22(23,24)25/h7-12,14,17H,3-6,13H2,1-2H3,(H,26,27)
InChIKeyTYVNBJSZYWXLCK-UHFFFAOYSA-N
XLogP5.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid (CID 11090513) is 2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(CCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid?
The InChIKey is TYVNBJSZYWXLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O3/c1-3-17(21(26)27)13-16-9-12-20(28-2)18(14-16)6-4-5-15-7-10-19(11-8-15)22(23,24)25/h7-12,14,17H,3-6,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid?
2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid has a molecular weight of 394.43 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[3-[4-(trifluoromethyl)phenyl]propyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 11090513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).