(4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole

C24H22N2O3 — CID 10572214

IUPAC(4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C)c(C2=NO[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O3/c1-15-12-16(2)21(17(3)13-15)23-22(18-8-5-4-6-9-18)24(29-25-23)19-10-7-11-20(14-19)26(27)28/h4-14,22,24H,1-3H3/t22-,24+/m1/s1
InChIKeyPNCRRYWNYLJICN-VWNXMTODSA-N
MW386.45 g/mol
LogP5.78
Rot. Bonds4

About (4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole

(4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 10572214) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID10572214
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C)c(C2=NO[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O3/c1-15-12-16(2)21(17(3)13-15)23-22(18-8-5-4-6-9-18)24(29-25-23)19-10-7-11-20(14-19)26(27)28/h4-14,22,24H,1-3H3/t22-,24+/m1/s1
InChIKeyPNCRRYWNYLJICN-VWNXMTODSA-N
XLogP5.78
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.78
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,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 10620179
[(4S,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]methanol
CID 15529148
(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 22215581
(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98456729
[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509906
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
(3aR,6aR)-5-(2-methyl-5-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98511444
(3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1420872
1-methyl-3-nitrobenzene
CID 7422
5-(2-methyl-4-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3852100
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole (CID 10572214) is (4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole is Cc1cc(C)c(C2=NO[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccccc2)c(C)c1.
What is the InChIKey of (4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is PNCRRYWNYLJICN-VWNXMTODSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-12-16(2)21(17(3)13-15)23-22(18-8-5-4-6-9-18)24(29-25-23)19-10-7-11-20(14-19)26(27)28/h4-14,22,24H,1-3H3/t22-,24+/m1/s1.
What are the key properties of (4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
(4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 386.45 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 10572214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).