2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

C32H24F3NO5S — CID 44626697

IUPAC2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C32H24F3NO5S/c1-20-17-26(15-16-27(20)40-19-29(37)38)39-18-28-36-30(23-9-7-22(8-10-23)21-5-3-2-4-6-21)31(42-28)24-11-13-25(14-12-24)41-32(33,34)35/h2-17H,18-19H2,1H3,(H,37,38)
InChIKeyPKHDDSKORXIELY-UHFFFAOYSA-N
MW591.61 g/mol
LogP8.39
Rot. Bonds10

About 2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 44626697) has the molecular formula C32H24F3NO5S and a molecular weight of 591.61 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID44626697
Molecular FormulaC32H24F3NO5S
Molecular Weight591.61 g/mol
Exact Mass591.13
IUPAC Name2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C32H24F3NO5S/c1-20-17-26(15-16-27(20)40-19-29(37)38)39-18-28-36-30(23-9-7-22(8-10-23)21-5-3-2-4-6-21)31(42-28)24-11-13-25(14-12-24)41-32(33,34)35/h2-17H,18-19H2,1H3,(H,37,38)
InChIKeyPKHDDSKORXIELY-UHFFFAOYSA-N
XLogP8.39
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.61
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 44626697) is 2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is PKHDDSKORXIELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3NO5S/c1-20-17-26(15-16-27(20)40-19-29(37)38)39-18-28-36-30(23-9-7-22(8-10-23)21-5-3-2-4-6-21)31(42-28)24-11-13-25(14-12-24)41-32(33,34)35/h2-17H,18-19H2,1H3,(H,37,38).
What are the key properties of 2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 591.61 g/mol, XLogP of 8.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-(4-phenylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 44626697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).