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

C22H18F3NO4S — CID 11396735

IUPAC2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(SCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc2O1
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)15-4-1-13(2-5-15)20-10-16(26-30-20)12-31-18-7-8-19-14(9-18)3-6-17(29-19)11-21(27)28/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,27,28)
InChIKeyPFOSIVYNPBGTES-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.82
Rot. Bonds6

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

2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid (PubChem CID 11396735) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid
PubChem CID11396735
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(SCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc2O1
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)15-4-1-13(2-5-15)20-10-16(26-30-20)12-31-18-7-8-19-14(9-18)3-6-17(29-19)11-21(27)28/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,27,28)
InChIKeyPFOSIVYNPBGTES-UHFFFAOYSA-N
XLogP5.82
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The IUPAC name of 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid (CID 11396735) is 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid is O=C(O)CC1CCc2cc(SCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc2O1.
What is the InChIKey of 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The InChIKey is PFOSIVYNPBGTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c23-22(24,25)15-4-1-13(2-5-15)20-10-16(26-30-20)12-31-18-7-8-19-14(9-18)3-6-17(29-19)11-21(27)28/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,27,28).
What are the key properties of 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid has a molecular weight of 449.45 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-3,4-dihydro-2H-chromen-2-yl]acetic acid is sourced from PubChem (CID 11396735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).