ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate

C31H30F3NO4S — CID 10281453

IUPACethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OC(c2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C31H30F3NO4S/c1-6-37-29(36)30(4,5)39-25-17-16-24(18-19(25)2)38-26(21-10-8-7-9-11-21)27-20(3)35-28(40-27)22-12-14-23(15-13-22)31(32,33)34/h7-18,26H,6H2,1-5H3
InChIKeyOVLNWEAOONBMJJ-UHFFFAOYSA-N
MW569.65 g/mol
LogP8.33
Rot. Bonds9

About ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate (PubChem CID 10281453) has the molecular formula C31H30F3NO4S and a molecular weight of 569.65 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate
PubChem CID10281453
Molecular FormulaC31H30F3NO4S
Molecular Weight569.65 g/mol
Exact Mass569.18
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OC(c2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C31H30F3NO4S/c1-6-37-29(36)30(4,5)39-25-17-16-24(18-19(25)2)38-26(21-10-8-7-9-11-21)27-20(3)35-28(40-27)22-12-14-23(15-13-22)31(32,33)34/h7-18,26H,6H2,1-5H3
InChIKeyOVLNWEAOONBMJJ-UHFFFAOYSA-N
XLogP8.33
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate (CID 10281453) is ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(OC(c2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate?
The InChIKey is OVLNWEAOONBMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO4S/c1-6-37-29(36)30(4,5)39-25-17-16-24(18-19(25)2)38-26(21-10-8-7-9-11-21)27-20(3)35-28(40-27)22-12-14-23(15-13-22)31(32,33)34/h7-18,26H,6H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate has a molecular weight of 569.65 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate is sourced from PubChem (CID 10281453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).