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

C20H14ClF6NO3 — CID 11641273

IUPAC2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1oc(-c2cccc(Cl)c2)nc1COc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H14ClF6NO3/c1-11-16(28-17(31-11)12-3-2-4-14(21)9-12)10-30-15-7-5-13(6-8-15)18(29,19(22,23)24)20(25,26)27/h2-9,29H,10H2,1H3
InChIKeyAWYPVZSFSKTMIS-UHFFFAOYSA-N
MW465.78 g/mol
LogP6.19
Rot. Bonds5

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

2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11641273) has the molecular formula C20H14ClF6NO3 and a molecular weight of 465.78 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11641273
Molecular FormulaC20H14ClF6NO3
Molecular Weight465.78 g/mol
Exact Mass465.06
IUPAC Name2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1oc(-c2cccc(Cl)c2)nc1COc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H14ClF6NO3/c1-11-16(28-17(31-11)12-3-2-4-14(21)9-12)10-30-15-7-5-13(6-8-15)18(29,19(22,23)24)20(25,26)27/h2-9,29H,10H2,1H3
InChIKeyAWYPVZSFSKTMIS-UHFFFAOYSA-N
XLogP6.19
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.78
LogP ≤ 56.19
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]phenyl]-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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11641273) is 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-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]phenyl]-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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1oc(-c2cccc(Cl)c2)nc1COc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is AWYPVZSFSKTMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6NO3/c1-11-16(28-17(31-11)12-3-2-4-14(21)9-12)10-30-15-7-5-13(6-8-15)18(29,19(22,23)24)20(25,26)27/h2-9,29H,10H2,1H3.
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 465.78 g/mol, XLogP of 6.19, 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]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11641273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).