(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole

C16H14N2O3 — CID 15896957

IUPAC(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C16H14N2O3/c1-11-15(12-5-3-2-4-6-12)21-16(17-11)13-7-9-14(10-8-13)18(19)20/h2-11,15H,1H3/t11-,15-/m1/s1
InChIKeyYTAYIPRKKPJSPV-IAQYHMDHSA-N
MW282.30 g/mol
LogP3.50
Rot. Bonds3

About (4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole

(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 15896957) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID15896957
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C16H14N2O3/c1-11-15(12-5-3-2-4-6-12)21-16(17-11)13-7-9-14(10-8-13)18(19)20/h2-11,15H,1H3/t11-,15-/m1/s1
InChIKeyYTAYIPRKKPJSPV-IAQYHMDHSA-N
XLogP3.50
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4R,6R)-4-(4-nitrophenyl)-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazine
CID 71444866
[(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone
CID 139221421
(4R,5R)-4,5-diphenyl-2-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 102576068
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 75539302
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole (CID 15896957) is (4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole is C[C@H]1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is YTAYIPRKKPJSPV-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-15(12-5-3-2-4-6-12)21-16(17-11)13-7-9-14(10-8-13)18(19)20/h2-11,15H,1H3/t11-,15-/m1/s1.
What are the key properties of (4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 282.30 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15896957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).