methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate

C22H20F3NO3S — CID 20775667

IUPACmethyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate
SMILESCOC(=O)CC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C22H20F3NO3S/c1-28-20(27)12-17(21-26-19(14-30-21)22(23,24)25)11-15-7-9-18(10-8-15)29-13-16-5-3-2-4-6-16/h2-10,14,17H,11-13H2,1H3
InChIKeyAVNGAOQWEHKFPC-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.63
Rot. Bonds8

About methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate

methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate (PubChem CID 20775667) has the molecular formula C22H20F3NO3S and a molecular weight of 435.47 g/mol. Its IUPAC name is methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate
PubChem CID20775667
Molecular FormulaC22H20F3NO3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Namemethyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate
SMILESCOC(=O)CC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C22H20F3NO3S/c1-28-20(27)12-17(21-26-19(14-30-21)22(23,24)25)11-15-7-9-18(10-8-15)29-13-16-5-3-2-4-6-16/h2-10,14,17H,11-13H2,1H3
InChIKeyAVNGAOQWEHKFPC-UHFFFAOYSA-N
XLogP5.63
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate?
The IUPAC name of methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate (CID 20775667) is methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate.
What is the SMILES notation for methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate?
The canonical SMILES for methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate is COC(=O)CC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate?
The InChIKey is AVNGAOQWEHKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3S/c1-28-20(27)12-17(21-26-19(14-30-21)22(23,24)25)11-15-7-9-18(10-8-15)29-13-16-5-3-2-4-6-16/h2-10,14,17H,11-13H2,1H3.
What are the key properties of methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate?
methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate has a molecular weight of 435.47 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoate is sourced from PubChem (CID 20775667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).