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

C25H22ClF2NO3 — CID 101040554

IUPAC2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol
SMILESCOC[C@@H]1N=C(C(Cl)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C25H22ClF2NO3/c1-31-15-21-22(16-5-3-2-4-6-16)32-24(29-21)23(26)25(30,17-7-11-19(27)12-8-17)18-9-13-20(28)14-10-18/h2-14,21-23,30H,15H2,1H3/t21-,22-,23?/m0/s1
InChIKeyWLKYTMGBWJBADC-OJSMNCEXSA-N
MW457.90 g/mol
LogP4.99
Rot. Bonds7

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

2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol (PubChem CID 101040554) has the molecular formula C25H22ClF2NO3 and a molecular weight of 457.90 g/mol. Its IUPAC name is 2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol.

Molecular Properties

Compound Name2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol
PubChem CID101040554
Molecular FormulaC25H22ClF2NO3
Molecular Weight457.90 g/mol
Exact Mass457.13
IUPAC Name2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol
SMILESCOC[C@@H]1N=C(C(Cl)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C25H22ClF2NO3/c1-31-15-21-22(16-5-3-2-4-6-16)32-24(29-21)23(26)25(30,17-7-11-19(27)12-8-17)18-9-13-20(28)14-10-18/h2-14,21-23,30H,15H2,1H3/t21-,22-,23?/m0/s1
InChIKeyWLKYTMGBWJBADC-OJSMNCEXSA-N
XLogP4.99
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol
CID 134875262
(4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 101040560
(2S)-2-chloro-2-[(4S,5R)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol
CID 101117320
(2S)-2-chloro-1,1-diphenyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethanol
CID 101117321
2-(5-Methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-ol
CID 66628294
2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-ol
CID 66628295
diphenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 101264885
1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol
CID 10805022
2-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,1-diphenylethanol
CID 10914485
2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethanol
CID 11791826
2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol
CID 15442913

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol?
The IUPAC name of 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) is 2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol.
What is the SMILES notation for 2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol?
The canonical SMILES for 2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol is COC[C@@H]1N=C(C(Cl)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)O[C@H]1c1ccccc1.
What is the InChIKey of 2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol?
The InChIKey is WLKYTMGBWJBADC-OJSMNCEXSA-N. The full InChI is InChI=1S/C25H22ClF2NO3/c1-31-15-21-22(16-5-3-2-4-6-16)32-24(29-21)23(26)25(30,17-7-11-19(27)12-8-17)18-9-13-20(28)14-10-18/h2-14,21-23,30H,15H2,1H3/t21-,22-,23?/m0/s1.
What are the key properties of 2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol?
2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol has a molecular weight of 457.90 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1-bis(4-fluorophenyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethanol is sourced from PubChem (CID 101040554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).