(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole

C16H14N2O4 — CID 14638130

IUPAC(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc([C@@H]2C(c3ccccc3)=NO[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O4/c1-21-13-9-7-11(8-10-13)14-15(12-5-3-2-4-6-12)17-22-16(14)18(19)20/h2-10,14,16H,1H3/t14-,16-/m1/s1
InChIKeyPXWBFLOLBHJIAX-GDBMZVCRSA-N
MW298.30 g/mol
LogP2.82
Rot. Bonds4

About (4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole

(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 14638130) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID14638130
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc([C@@H]2C(c3ccccc3)=NO[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O4/c1-21-13-9-7-11(8-10-13)14-15(12-5-3-2-4-6-12)17-22-16(14)18(19)20/h2-10,14,16H,1H3/t14-,16-/m1/s1
InChIKeyPXWBFLOLBHJIAX-GDBMZVCRSA-N
XLogP2.82
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.82
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

(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 22215581
(4R,5S)-3-(4-methoxyphenyl)-5-methyl-4-phenyl-4,5-dihydro-1,2-oxazole
CID 71398426
(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988225
(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988226
2-[5-(4-methoxyphenyl)-4-nitro-4,5-dihydro-1,2-oxazol-3-yl]-1,3-benzoxazole
CID 23267425
methyl 3,4-bis(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 16640411
[(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 7371850
5-(4-iodophenyl)-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 23267242
(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 7073343
6-(4-methoxyphenyl)-5-methyl-3-phenyl-3a,7a-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one
CID 166635034
ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate
CID 53259142
N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline
CID 23267760

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole (CID 14638130) is (4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole is COc1ccc([C@@H]2C(c3ccccc3)=NO[C@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is PXWBFLOLBHJIAX-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-21-13-9-7-11(8-10-13)14-15(12-5-3-2-4-6-12)17-22-16(14)18(19)20/h2-10,14,16H,1H3/t14-,16-/m1/s1.
What are the key properties of (4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 298.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 14638130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).