2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol

C13H16ClNO2 — CID 135025081

IUPAC2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol
SMILESCC1(C)COC(C(O)(CCl)c2ccccc2)=N1
InChIInChI=1S/C13H16ClNO2/c1-12(2)9-17-11(15-12)13(16,8-14)10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3
InChIKeyYBJCSXKFKJWMOT-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.32
Rot. Bonds3

About 2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol

2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol (PubChem CID 135025081) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol.

Molecular Properties

Compound Name2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol
PubChem CID135025081
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol
SMILESCC1(C)COC(C(O)(CCl)c2ccccc2)=N1
InChIInChI=1S/C13H16ClNO2/c1-12(2)9-17-11(15-12)13(16,8-14)10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3
InChIKeyYBJCSXKFKJWMOT-UHFFFAOYSA-N
XLogP2.32
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-1,1-diphenyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethanol
CID 101117318
(E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol
CID 135024581
3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-phenylbut-3-en-2-ol
CID 11107612
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylbut-3-en-2-ol
CID 11118305
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol
CID 11780227
(2S)-2-chloro-1,1-diphenyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethanol
CID 101117321
(2-chlorophenyl)-(4,4-dimethyl-5H-1,3-oxazol-2-yl)methanol
CID 13342003
2-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,1-diphenylethanol
CID 10914485
(4,4-dimethyl-5H-1,3-oxazol-2-yl)-phenylmethanol
CID 12296632
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-3-en-1-ol
CID 13144020
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol
CID 13144021
(2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanol
CID 101040564

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol?
The IUPAC name of 2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol (CID 135025081) is 2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol.
What is the SMILES notation for 2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol?
The canonical SMILES for 2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol is CC1(C)COC(C(O)(CCl)c2ccccc2)=N1.
What is the InChIKey of 2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol?
The InChIKey is YBJCSXKFKJWMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-12(2)9-17-11(15-12)13(16,8-14)10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3.
What are the key properties of 2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol?
2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol has a molecular weight of 253.73 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol is sourced from PubChem (CID 135025081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).