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

C25H24ClNO3 — CID 15442913

IUPAC2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol
SMILESCOC[C@@H]1N=C(C(Cl)C(O)(c2ccccc2)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C25H24ClNO3/c1-29-17-21-22(18-11-5-2-6-12-18)30-24(27-21)23(26)25(28,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-23,28H,17H2,1H3/t21-,22-,23?/m0/s1
InChIKeyANNDULQUZUWKSI-OJSMNCEXSA-N
MW421.92 g/mol
LogP4.71
Rot. Bonds7

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

2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol (PubChem CID 15442913) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol.

Molecular Properties

Compound Name2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol
PubChem CID15442913
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol
SMILESCOC[C@@H]1N=C(C(Cl)C(O)(c2ccccc2)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C25H24ClNO3/c1-29-17-21-22(18-11-5-2-6-12-18)30-24(27-21)23(26)25(28,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-23,28H,17H2,1H3/t21-,22-,23?/m0/s1
InChIKeyANNDULQUZUWKSI-OJSMNCEXSA-N
XLogP4.71
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.71
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]-1,1-diphenylethanol?
The IUPAC name of 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol (CID 15442913) is 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol.
What is the SMILES notation for 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol?
The canonical SMILES for 2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol is COC[C@@H]1N=C(C(Cl)C(O)(c2ccccc2)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]-1,1-diphenylethanol?
The InChIKey is ANNDULQUZUWKSI-OJSMNCEXSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-29-17-21-22(18-11-5-2-6-12-18)30-24(27-21)23(26)25(28,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-23,28H,17H2,1H3/t21-,22-,23?/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]-1,1-diphenylethanol?
2-chloro-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1-diphenylethanol has a molecular weight of 421.92 g/mol, XLogP of 4.71, 7 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]-1,1-diphenylethanol is sourced from PubChem (CID 15442913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).