(2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate

C20H21ClNO2- — CID 101040563

IUPAC(2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate
SMILESCC(C)C1COC([C@H](Cl)C([O-])(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C20H21ClNO2/c1-14(2)17-13-24-19(22-17)18(21)20(23,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/q-1/t17?,18-/m0/s1
InChIKeyZVJCXWVXDJYLLZ-ZVAWYAOSSA-N
MW342.85 g/mol
LogP3.35
Rot. Bonds5

About (2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate

(2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate (PubChem CID 101040563) has the molecular formula C20H21ClNO2- and a molecular weight of 342.85 g/mol. Its IUPAC name is (2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate.

Molecular Properties

Compound Name(2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate
PubChem CID101040563
Molecular FormulaC20H21ClNO2-
Molecular Weight342.85 g/mol
Exact Mass342.13
IUPAC Name(2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate
SMILESCC(C)C1COC([C@H](Cl)C([O-])(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C20H21ClNO2/c1-14(2)17-13-24-19(22-17)18(21)20(23,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/q-1/t17?,18-/m0/s1
InChIKeyZVJCXWVXDJYLLZ-ZVAWYAOSSA-N
XLogP3.35
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate?
The IUPAC name of (2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate (CID 101040563) is (2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate.
What is the SMILES notation for (2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate?
The canonical SMILES for (2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate is CC(C)C1COC([C@H](Cl)C([O-])(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of (2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate?
The InChIKey is ZVJCXWVXDJYLLZ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H21ClNO2/c1-14(2)17-13-24-19(22-17)18(21)20(23,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/q-1/t17?,18-/m0/s1.
What are the key properties of (2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate?
(2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate has a molecular weight of 342.85 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate is sourced from PubChem (CID 101040563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).