3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid

C29H25ClF3NO4S — CID 174996470

IUPAC3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid
SMILESCOc1cc(-c2nsc(C(F)(F)F)c2COc2ccc(-c3ccccc3CCC(=O)O)c(C)c2C)ccc1Cl
InChIInChI=1S/C29H25ClF3NO4S/c1-16-17(2)24(12-10-20(16)21-7-5-4-6-18(21)9-13-26(35)36)38-15-22-27(34-39-28(22)29(31,32)33)19-8-11-23(30)25(14-19)37-3/h4-8,10-12,14H,9,13,15H2,1-3H3,(H,35,36)
InChIKeyZBXZUNQRYCYIBL-UHFFFAOYSA-N
MW576.04 g/mol
LogP8.37
Rot. Bonds9

About 3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid

3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid (PubChem CID 174996470) has the molecular formula C29H25ClF3NO4S and a molecular weight of 576.04 g/mol. Its IUPAC name is 3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid
PubChem CID174996470
Molecular FormulaC29H25ClF3NO4S
Molecular Weight576.04 g/mol
Exact Mass575.11
IUPAC Name3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid
SMILESCOc1cc(-c2nsc(C(F)(F)F)c2COc2ccc(-c3ccccc3CCC(=O)O)c(C)c2C)ccc1Cl
InChIInChI=1S/C29H25ClF3NO4S/c1-16-17(2)24(12-10-20(16)21-7-5-4-6-18(21)9-13-26(35)36)38-15-22-27(34-39-28(22)29(31,32)33)19-8-11-23(30)25(14-19)37-3/h4-8,10-12,14H,9,13,15H2,1-3H3,(H,35,36)
InChIKeyZBXZUNQRYCYIBL-UHFFFAOYSA-N
XLogP8.37
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.04
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid (CID 174996470) is 3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid is COc1cc(-c2nsc(C(F)(F)F)c2COc2ccc(-c3ccccc3CCC(=O)O)c(C)c2C)ccc1Cl.
What is the InChIKey of 3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid?
The InChIKey is ZBXZUNQRYCYIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3NO4S/c1-16-17(2)24(12-10-20(16)21-7-5-4-6-18(21)9-13-26(35)36)38-15-22-27(34-39-28(22)29(31,32)33)19-8-11-23(30)25(14-19)37-3/h4-8,10-12,14H,9,13,15H2,1-3H3,(H,35,36).
What are the key properties of 3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid?
3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid has a molecular weight of 576.04 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 174996470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).