3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one

C20H22N2O4 — CID 52870964

IUPAC3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCc1ccc(C)c(OC[C@H](O)Cn2nc(-c3ccccc3)oc2=O)c1C
InChIInChI=1S/C20H22N2O4/c1-13-9-10-14(2)18(15(13)3)25-12-17(23)11-22-20(24)26-19(21-22)16-7-5-4-6-8-16/h4-10,17,23H,11-12H2,1-3H3/t17-/m1/s1
InChIKeyQFTZOAVHKWNTFT-QGZVFWFLSA-N
MW354.41 g/mol
LogP2.87
Rot. Bonds6

About 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one

3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one (PubChem CID 52870964) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one
PubChem CID52870964
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCc1ccc(C)c(OC[C@H](O)Cn2nc(-c3ccccc3)oc2=O)c1C
InChIInChI=1S/C20H22N2O4/c1-13-9-10-14(2)18(15(13)3)25-12-17(23)11-22-20(24)26-19(21-22)16-7-5-4-6-8-16/h4-10,17,23H,11-12H2,1-3H3/t17-/m1/s1
InChIKeyQFTZOAVHKWNTFT-QGZVFWFLSA-N
XLogP2.87
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110877250
3-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 56823718
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51077719
3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
CID 51283425
3-[(2R)-2-hydroxy-3-phenoxypropyl]-5-propyl-1,3,4-oxadiazol-2-one
CID 97243364
5-phenyl-3-(trimethylsilylmethyl)-1,3,4-oxadiazol-2-one
CID 134106929
3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 3700631
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 42942044
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one
CID 42947873
5-(furan-2-yl)-3-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3,4-oxadiazol-2-one
CID 55562928
3-butyl-5-phenyl-1,3,4-oxadiazol-2-one
CID 14816002
1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 166311195

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one (CID 52870964) is 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one is Cc1ccc(C)c(OC[C@H](O)Cn2nc(-c3ccccc3)oc2=O)c1C.
What is the InChIKey of 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The InChIKey is QFTZOAVHKWNTFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-9-10-14(2)18(15(13)3)25-12-17(23)11-22-20(24)26-19(21-22)16-7-5-4-6-8-16/h4-10,17,23H,11-12H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one?
3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one has a molecular weight of 354.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 52870964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).