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

C24H22N2O3 — CID 10620179

IUPAC(4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C)c(C2=NO[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O3/c1-15-13-16(2)21(17(3)14-15)23-22(18-7-5-4-6-8-18)24(29-25-23)19-9-11-20(12-10-19)26(27)28/h4-14,22,24H,1-3H3/t22-,24+/m1/s1
InChIKeyGWRZDSYJBVATRD-VWNXMTODSA-N
MW386.45 g/mol
LogP5.78
Rot. Bonds4

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

(4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 10620179) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID10620179
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C)c(C2=NO[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O3/c1-15-13-16(2)21(17(3)14-15)23-22(18-7-5-4-6-8-18)24(29-25-23)19-9-11-20(12-10-19)26(27)28/h4-14,22,24H,1-3H3/t22-,24+/m1/s1
InChIKeyGWRZDSYJBVATRD-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-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 10572214
[(4S,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]methanol
CID 15529148
(3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1420872
5-(2-methyl-4-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3852100
(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 22215581
(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 14638130
(4S,5S)-3-methyl-4,5-diphenyl-4,5-dihydro-1,2-oxazole
CID 101126246
ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135006500
(3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole
CID 15306395
(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98456729
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
(3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 10562093

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole (CID 10620179) is (4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole is Cc1cc(C)c(C2=NO[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)c(C)c1.
What is the InChIKey of (4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is GWRZDSYJBVATRD-VWNXMTODSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-13-16(2)21(17(3)14-15)23-22(18-7-5-4-6-8-18)24(29-25-23)19-9-11-20(12-10-19)26(27)28/h4-14,22,24H,1-3H3/t22-,24+/m1/s1.
What are the key properties of (4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole?
(4R,5R)-5-(4-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-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 10620179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).