methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate

C23H20F3NO4S — CID 20770859

IUPACmethyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCOC(=O)CC1CCc2cc(SCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc2O1
InChIInChI=1S/C23H20F3NO4S/c1-29-22(28)12-18-7-4-15-10-19(8-9-20(15)30-18)32-13-17-11-21(31-27-17)14-2-5-16(6-3-14)23(24,25)26/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3
InChIKeyXZKGZDWPZJPVEQ-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.91
Rot. Bonds6

About methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate

methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 20770859) has the molecular formula C23H20F3NO4S and a molecular weight of 463.48 g/mol. Its IUPAC name is methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID20770859
Molecular FormulaC23H20F3NO4S
Molecular Weight463.48 g/mol
Exact Mass463.11
IUPAC Namemethyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCOC(=O)CC1CCc2cc(SCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc2O1
InChIInChI=1S/C23H20F3NO4S/c1-29-22(28)12-18-7-4-15-10-19(8-9-20(15)30-18)32-13-17-11-21(31-27-17)14-2-5-16(6-3-14)23(24,25)26/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3
InChIKeyXZKGZDWPZJPVEQ-UHFFFAOYSA-N
XLogP5.91
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate (CID 20770859) is methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate is COC(=O)CC1CCc2cc(SCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc2O1.
What is the InChIKey of methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is XZKGZDWPZJPVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4S/c1-29-22(28)12-18-7-4-15-10-19(8-9-20(15)30-18)32-13-17-11-21(31-27-17)14-2-5-16(6-3-14)23(24,25)26/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3.
What are the key properties of methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate?
methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 463.48 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 20770859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).