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

C22H16N2O4 — CID 139221421

IUPAC[(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1N=C(c2ccccc2)O[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N2O4/c25-20(15-8-3-1-4-9-15)19-21(17-12-7-13-18(14-17)24(26)27)28-22(23-19)16-10-5-2-6-11-16/h1-14,19,21H/t19-,21-/m1/s1
InChIKeyCZDDOTHNCYUVLI-TZIWHRDSSA-N
MW372.38 g/mol
LogP4.36
Rot. Bonds5

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

[(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone (PubChem CID 139221421) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone
PubChem CID139221421
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name[(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1N=C(c2ccccc2)O[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N2O4/c25-20(15-8-3-1-4-9-15)19-21(17-12-7-13-18(14-17)24(26)27)28-22(23-19)16-10-5-2-6-11-16/h1-14,19,21H/t19-,21-/m1/s1
InChIKeyCZDDOTHNCYUVLI-TZIWHRDSSA-N
XLogP4.36
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.36
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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Related Compounds

[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 15896957
[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2398813
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
CID 7113811
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
(4R,6R)-4-(4-nitrophenyl)-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazine
CID 71444866
4-acetyl-5-(3-nitrophenyl)oxolan-2-one
CID 3068265
[2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone
CID 14998955
hydrazine;4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-3,5-dicarboxylic acid;hydrate
CID 161433795

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone?
The IUPAC name of [(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone (CID 139221421) is [(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone.
What is the SMILES notation for [(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone?
The canonical SMILES for [(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1N=C(c2ccccc2)O[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone?
The InChIKey is CZDDOTHNCYUVLI-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-20(15-8-3-1-4-9-15)19-21(17-12-7-13-18(14-17)24(26)27)28-22(23-19)16-10-5-2-6-11-16/h1-14,19,21H/t19-,21-/m1/s1.
What are the key properties of [(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone?
[(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone has a molecular weight of 372.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone is sourced from PubChem (CID 139221421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).