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

C21H22N2O4 — CID 515992

IUPAC5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccc([N+](=O)[O-])cc3)cc2C)on1
InChIInChI=1S/C21H22N2O4/c1-14-11-18(17-6-8-19(9-7-17)23(24)25)12-15(2)21(14)26-10-4-5-20-13-16(3)22-27-20/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeySZLPTFXRPFCVTK-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.19
Rot. Bonds7

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

5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole (PubChem CID 515992) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
PubChem CID515992
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccc([N+](=O)[O-])cc3)cc2C)on1
InChIInChI=1S/C21H22N2O4/c1-14-11-18(17-6-8-19(9-7-17)23(24)25)12-15(2)21(14)26-10-4-5-20-13-16(3)22-27-20/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeySZLPTFXRPFCVTK-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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Related Compounds

CID 5271227
CID 5271227
CID 145969097
CID 145969097
CID 145970728
CID 145970728
CID 515980
CID 515980
CID 515981
CID 515981
CID 515982
CID 515982
CID 515983
CID 515983
CID 515984
CID 515984
CID 515985
CID 515985
CID 515986
CID 515986
CID 515987
CID 515987
CID 515988
CID 515988

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole (CID 515992) is 5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole is Cc1cc(CCCOc2c(C)cc(-c3ccc([N+](=O)[O-])cc3)cc2C)on1.
What is the InChIKey of 5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
The InChIKey is SZLPTFXRPFCVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-11-18(17-6-8-19(9-7-17)23(24)25)12-15(2)21(14)26-10-4-5-20-13-16(3)22-27-20/h6-9,11-13H,4-5,10H2,1-3H3.
What are the key properties of 5-[3-[2,6-dimethyl-4-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
5-[3-[2,6-dimethyl-4-(4-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-(4-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).