2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol

C19H20ClNO3 — CID 11791826

IUPAC2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol
SMILESCOC[C@@H]1N=C(C(Cl)C(O)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-23-12-15-18(14-10-6-3-7-11-14)24-19(21-15)16(20)17(22)13-8-4-2-5-9-13/h2-11,15-18,22H,12H2,1H3/t15-,16?,17?,18-/m0/s1
InChIKeyXLGIMJIZOBAOKF-BFWZDYSYSA-N
MW345.83 g/mol
LogP3.51
Rot. Bonds6

About 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol

2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol (PubChem CID 11791826) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol
PubChem CID11791826
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol
SMILESCOC[C@@H]1N=C(C(Cl)C(O)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-23-12-15-18(14-10-6-3-7-11-14)24-19(21-15)16(20)17(22)13-8-4-2-5-9-13/h2-11,15-18,22H,12H2,1H3/t15-,16?,17?,18-/m0/s1
InChIKeyXLGIMJIZOBAOKF-BFWZDYSYSA-N
XLogP3.51
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol?
The IUPAC name of 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol (CID 11791826) is 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol.
What is the SMILES notation for 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol?
The canonical SMILES for 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol is COC[C@@H]1N=C(C(Cl)C(O)c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol?
The InChIKey is XLGIMJIZOBAOKF-BFWZDYSYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-23-12-15-18(14-10-6-3-7-11-14)24-19(21-15)16(20)17(22)13-8-4-2-5-9-13/h2-11,15-18,22H,12H2,1H3/t15-,16?,17?,18-/m0/s1.
What are the key properties of 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol?
2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol has a molecular weight of 345.83 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol is sourced from PubChem (CID 11791826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).