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

C20H13Cl2F6NO3 — CID 11691818

IUPAC2-[3-chloro-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)cc1Cl
InChIInChI=1S/C20H13Cl2F6NO3/c1-10-15(29-17(32-10)11-3-2-4-13(21)7-11)9-31-16-6-5-12(8-14(16)22)18(30,19(23,24)25)20(26,27)28/h2-8,30H,9H2,1H3
InChIKeyBMLLVVJCONJPSA-UHFFFAOYSA-N
MW500.22 g/mol
LogP6.85
Rot. Bonds5

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

2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11691818) has the molecular formula C20H13Cl2F6NO3 and a molecular weight of 500.22 g/mol. Its IUPAC name is 2-[3-chloro-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-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11691818
Molecular FormulaC20H13Cl2F6NO3
Molecular Weight500.22 g/mol
Exact Mass499.02
IUPAC Name2-[3-chloro-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)cc1Cl
InChIInChI=1S/C20H13Cl2F6NO3/c1-10-15(29-17(32-10)11-3-2-4-13(21)7-11)9-31-16-6-5-12(8-14(16)22)18(30,19(23,24)25)20(26,27)28/h2-8,30H,9H2,1H3
InChIKeyBMLLVVJCONJPSA-UHFFFAOYSA-N
XLogP6.85
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.22
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-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-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11691818) is 2-[3-chloro-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-[3-chloro-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-[3-chloro-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)cc1Cl.
What is the InChIKey of 2-[3-chloro-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 BMLLVVJCONJPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F6NO3/c1-10-15(29-17(32-10)11-3-2-4-13(21)7-11)9-31-16-6-5-12(8-14(16)22)18(30,19(23,24)25)20(26,27)28/h2-8,30H,9H2,1H3.
What are the key properties of 2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-chloro-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 500.22 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-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 11691818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).