2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H16ClF6NO3 — CID 11591087

IUPAC2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCc1nc(-c2cccc(Cl)c2)oc1C
InChIInChI=1S/C21H16ClF6NO3/c1-11-8-14(19(30,20(23,24)25)21(26,27)28)6-7-17(11)31-10-16-12(2)32-18(29-16)13-4-3-5-15(22)9-13/h3-9,30H,10H2,1-2H3
InChIKeyYRRJNHABZPGRPK-UHFFFAOYSA-N
MW479.80 g/mol
LogP6.50
Rot. Bonds5

About 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11591087) has the molecular formula C21H16ClF6NO3 and a molecular weight of 479.80 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11591087
Molecular FormulaC21H16ClF6NO3
Molecular Weight479.80 g/mol
Exact Mass479.07
IUPAC Name2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCc1nc(-c2cccc(Cl)c2)oc1C
InChIInChI=1S/C21H16ClF6NO3/c1-11-8-14(19(30,20(23,24)25)21(26,27)28)6-7-17(11)31-10-16-12(2)32-18(29-16)13-4-3-5-15(22)9-13/h3-9,30H,10H2,1-2H3
InChIKeyYRRJNHABZPGRPK-UHFFFAOYSA-N
XLogP6.50
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.80
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11591087) is 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCc1nc(-c2cccc(Cl)c2)oc1C.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is YRRJNHABZPGRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF6NO3/c1-11-8-14(19(30,20(23,24)25)21(26,27)28)6-7-17(11)31-10-16-12(2)32-18(29-16)13-4-3-5-15(22)9-13/h3-9,30H,10H2,1-2H3.
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 479.80 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11591087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).