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

C22H15ClN2O4 — CID 23643881

IUPAC[(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1C(c2ccccc2[N+](=O)[O-])=NO[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O4/c23-16-12-10-15(11-13-16)22-19(21(26)14-6-2-1-3-7-14)20(24-29-22)17-8-4-5-9-18(17)25(27)28/h1-13,19,22H/t19-,22-/m0/s1
InChIKeyDIGGALKIFLJRFH-UGKGYDQZSA-N
MW406.83 g/mol
LogP5.22
Rot. Bonds5

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

[(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone (PubChem CID 23643881) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is [(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
PubChem CID23643881
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC Name[(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1C(c2ccccc2[N+](=O)[O-])=NO[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O4/c23-16-12-10-15(11-13-16)22-19(21(26)14-6-2-1-3-7-14)20(24-29-22)17-8-4-5-9-18(17)25(27)28/h1-13,19,22H/t19-,22-/m0/s1
InChIKeyDIGGALKIFLJRFH-UGKGYDQZSA-N
XLogP5.22
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone?
The IUPAC name of [(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone (CID 23643881) is [(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone.
What is the SMILES notation for [(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone?
The canonical SMILES for [(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1C(c2ccccc2[N+](=O)[O-])=NO[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone?
The InChIKey is DIGGALKIFLJRFH-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c23-16-12-10-15(11-13-16)22-19(21(26)14-6-2-1-3-7-14)20(24-29-22)17-8-4-5-9-18(17)25(27)28/h1-13,19,22H/t19-,22-/m0/s1.
What are the key properties of [(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone?
[(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone has a molecular weight of 406.83 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone is sourced from PubChem (CID 23643881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).