[(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone

C22H16ClNO2 — CID 139221418

IUPAC[(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1N=C(c2ccccc2)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClNO2/c23-18-13-11-16(12-14-18)21-19(20(25)15-7-3-1-4-8-15)24-22(26-21)17-9-5-2-6-10-17/h1-14,19,21H/t19-,21-/m1/s1
InChIKeySJQKOZCFMGBBFB-TZIWHRDSSA-N
MW361.83 g/mol
LogP5.11
Rot. Bonds4

About [(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone

[(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone (PubChem CID 139221418) has the molecular formula C22H16ClNO2 and a molecular weight of 361.83 g/mol. Its IUPAC name is [(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone
PubChem CID139221418
Molecular FormulaC22H16ClNO2
Molecular Weight361.83 g/mol
Exact Mass361.09
IUPAC Name[(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1N=C(c2ccccc2)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClNO2/c23-18-13-11-16(12-14-18)21-19(20(25)15-7-3-1-4-8-15)24-22(26-21)17-9-5-2-6-10-17/h1-14,19,21H/t19-,21-/m1/s1
InChIKeySJQKOZCFMGBBFB-TZIWHRDSSA-N
XLogP5.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone?
The IUPAC name of [(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone (CID 139221418) is [(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone.
What is the SMILES notation for [(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone?
The canonical SMILES for [(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1N=C(c2ccccc2)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone?
The InChIKey is SJQKOZCFMGBBFB-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H16ClNO2/c23-18-13-11-16(12-14-18)21-19(20(25)15-7-3-1-4-8-15)24-22(26-21)17-9-5-2-6-10-17/h1-14,19,21H/t19-,21-/m1/s1.
What are the key properties of [(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone?
[(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone has a molecular weight of 361.83 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-(4-chlorophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone is sourced from PubChem (CID 139221418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).