5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole

C21H22N2O4 — CID 515991

IUPAC5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3cccc([N+](=O)[O-])c3)cc2C)on1
InChIInChI=1S/C21H22N2O4/c1-14-10-18(17-6-4-7-19(13-17)23(24)25)11-15(2)21(14)26-9-5-8-20-12-16(3)22-27-20/h4,6-7,10-13H,5,8-9H2,1-3H3
InChIKeyZURRCODHMVJJKP-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.19
Rot. Bonds7

About 5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole

5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole (PubChem CID 515991) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
PubChem CID515991
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3cccc([N+](=O)[O-])c3)cc2C)on1
InChIInChI=1S/C21H22N2O4/c1-14-10-18(17-6-4-7-19(13-17)23(24)25)11-15(2)21(14)26-9-5-8-20-12-16(3)22-27-20/h4,6-7,10-13H,5,8-9H2,1-3H3
InChIKeyZURRCODHMVJJKP-UHFFFAOYSA-N
XLogP5.19
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole (CID 515991) is 5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole is Cc1cc(CCCOc2c(C)cc(-c3cccc([N+](=O)[O-])c3)cc2C)on1.
What is the InChIKey of 5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
The InChIKey is ZURRCODHMVJJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-10-18(17-6-4-7-19(13-17)23(24)25)11-15(2)21(14)26-9-5-8-20-12-16(3)22-27-20/h4,6-7,10-13H,5,8-9H2,1-3H3.
What are the key properties of 5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole has a molecular weight of 366.42 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).