2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid

C23H22F3NO3S — CID 16734726

IUPAC2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid
SMILESCC(Cc1ccc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1)C(=O)O
InChIInChI=1S/C23H22F3NO3S/c1-15(22(28)29)13-16-4-10-19(11-5-16)30-12-2-3-21-27-20(14-31-21)17-6-8-18(9-7-17)23(24,25)26/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,29)
InChIKeyLUULZKLWTQUKJR-UHFFFAOYSA-N
MW449.49 g/mol
LogP6.10
Rot. Bonds9

About 2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid

2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid (PubChem CID 16734726) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid
PubChem CID16734726
Molecular FormulaC23H22F3NO3S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid
SMILESCC(Cc1ccc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1)C(=O)O
InChIInChI=1S/C23H22F3NO3S/c1-15(22(28)29)13-16-4-10-19(11-5-16)30-12-2-3-21-27-20(14-31-21)17-6-8-18(9-7-17)23(24,25)26/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,29)
InChIKeyLUULZKLWTQUKJR-UHFFFAOYSA-N
XLogP6.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid (CID 16734726) is 2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid is CC(Cc1ccc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid?
The InChIKey is LUULZKLWTQUKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c1-15(22(28)29)13-16-4-10-19(11-5-16)30-12-2-3-21-27-20(14-31-21)17-6-8-18(9-7-17)23(24,25)26/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,29).
What are the key properties of 2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid?
2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid has a molecular weight of 449.49 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 16734726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).