2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol

C24H22ClNO2 — CID 134875262

IUPAC2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol
SMILESC[C@@H]1N=C(C(Cl)C(O)(c2ccccc2)c2ccccc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C24H22ClNO2/c1-17-21(18-11-5-2-6-12-18)28-23(26-17)22(25)24(27,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21-22,27H,1H3/t17-,21-,22?/m0/s1
InChIKeyAAKDZSZBGMCWEC-MNDAUZPPSA-N
MW391.90 g/mol
LogP5.09
Rot. Bonds5

About 2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol

2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol (PubChem CID 134875262) has the molecular formula C24H22ClNO2 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol.

Molecular Properties

Compound Name2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol
PubChem CID134875262
Molecular FormulaC24H22ClNO2
Molecular Weight391.90 g/mol
Exact Mass391.13
IUPAC Name2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol
SMILESC[C@@H]1N=C(C(Cl)C(O)(c2ccccc2)c2ccccc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C24H22ClNO2/c1-17-21(18-11-5-2-6-12-18)28-23(26-17)22(25)24(27,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21-22,27H,1H3/t17-,21-,22?/m0/s1
InChIKeyAAKDZSZBGMCWEC-MNDAUZPPSA-N
XLogP5.09
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.09
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

(4S,5S)-2-(chloromethyl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 10823926
(2R)-2-chloro-1,1-diphenyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethanol
CID 101117318
2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol
CID 134847998
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 134871096
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole
CID 134871183
(4S,5R)-2-(3,3-diphenyloxiran-2-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 134875263
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole
CID 134999744
2-Methyl-1,1-diphenyl-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-1-ol
CID 139085706
2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol
CID 101040554
(4S,5S)-2-[(Z)-1-chloro-2-phenylethenyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 10678139
(4S,5S)-2-(3,3-diphenyloxiran-2-yl)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 101040559
(2S)-2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol
CID 101117320

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol?
The IUPAC name of 2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol (CID 134875262) is 2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol.
What is the SMILES notation for 2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol?
The canonical SMILES for 2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol is C[C@@H]1N=C(C(Cl)C(O)(c2ccccc2)c2ccccc2)O[C@@H]1c1ccccc1.
What is the InChIKey of 2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol?
The InChIKey is AAKDZSZBGMCWEC-MNDAUZPPSA-N. The full InChI is InChI=1S/C24H22ClNO2/c1-17-21(18-11-5-2-6-12-18)28-23(26-17)22(25)24(27,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21-22,27H,1H3/t17-,21-,22?/m0/s1.
What are the key properties of 2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol?
2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol has a molecular weight of 391.90 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol is sourced from PubChem (CID 134875262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).