[5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol

C18H16N2O4 — CID 131867820

IUPAC[5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol
SMILESCc1cc(C)cc(-c2onc(-c3ccc([N+](=O)[O-])cc3)c2CO)c1
InChIInChI=1S/C18H16N2O4/c1-11-7-12(2)9-14(8-11)18-16(10-21)17(19-24-18)13-3-5-15(6-4-13)20(22)23/h3-9,21H,10H2,1-2H3
InChIKeyZXPVHKKVCNKKQY-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.03
Rot. Bonds4

About [5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol

[5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol (PubChem CID 131867820) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol
PubChem CID131867820
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol
SMILESCc1cc(C)cc(-c2onc(-c3ccc([N+](=O)[O-])cc3)c2CO)c1
InChIInChI=1S/C18H16N2O4/c1-11-7-12(2)9-14(8-11)18-16(10-21)17(19-24-18)13-3-5-15(6-4-13)20(22)23/h3-9,21H,10H2,1-2H3
InChIKeyZXPVHKKVCNKKQY-UHFFFAOYSA-N
XLogP4.03
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

[5-(3,5-dimethylphenyl)-3-(3-phenoxyphenyl)-1,2-oxazol-4-yl]methanol
CID 131868258
trimethyl-[4-methyl-3-(4-nitrophenyl)-1,2-oxazol-5-yl]silane
CID 158258419
[5-(3,5-dichlorophenyl)-3-(2-nitrophenyl)-1,2-oxazol-4-yl]methanol
CID 131866916
ethanol;1-methyl-4-nitrobenzene
CID 91088173
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
CID 13144101
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
[5-(4-chlorophenyl)-3-phenyl-1,2-oxazol-4-yl]methanol
CID 131868430
4-(4-fluorophenyl)-5-methyl-3-(4-nitrophenyl)-1,2-oxazole
CID 155538929
[3-(3-methoxyphenyl)-5-(2,4,6-trimethylphenyl)-1,2-oxazol-4-yl]methanol
CID 131868194
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol?
The IUPAC name of [5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol (CID 131867820) is [5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol.
What is the SMILES notation for [5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol?
The canonical SMILES for [5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol is Cc1cc(C)cc(-c2onc(-c3ccc([N+](=O)[O-])cc3)c2CO)c1.
What is the InChIKey of [5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol?
The InChIKey is ZXPVHKKVCNKKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-7-12(2)9-14(8-11)18-16(10-21)17(19-24-18)13-3-5-15(6-4-13)20(22)23/h3-9,21H,10H2,1-2H3.
What are the key properties of [5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol?
[5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol has a molecular weight of 324.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethylphenyl)-3-(4-nitrophenyl)-1,2-oxazol-4-yl]methanol is sourced from PubChem (CID 131867820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).