6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole

C27H28N2O4 — CID 14473973

IUPAC6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cc3nc(-c4ccccc4)oc3cc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H28N2O4/c1-26(2,3)17-27(4,5)19-11-13-20(14-12-19)32-24-15-21-23(16-22(24)29(30)31)33-25(28-21)18-9-7-6-8-10-18/h6-16H,17H2,1-5H3
InChIKeyLCKMHMMPJVBSCQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP7.91
Rot. Bonds6

About 6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole

6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole (PubChem CID 14473973) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole.

Molecular Properties

Compound Name6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole
PubChem CID14473973
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cc3nc(-c4ccccc4)oc3cc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H28N2O4/c1-26(2,3)17-27(4,5)19-11-13-20(14-12-19)32-24-15-21-23(16-22(24)29(30)31)33-25(28-21)18-9-7-6-8-10-18/h6-16H,17H2,1-5H3
InChIKeyLCKMHMMPJVBSCQ-UHFFFAOYSA-N
XLogP7.91
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 57.91
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole?
The IUPAC name of 6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole (CID 14473973) is 6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole.
What is the SMILES notation for 6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole?
The canonical SMILES for 6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole is CC(C)(C)CC(C)(C)c1ccc(Oc2cc3nc(-c4ccccc4)oc3cc2[N+](=O)[O-])cc1.
What is the InChIKey of 6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole?
The InChIKey is LCKMHMMPJVBSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-26(2,3)17-27(4,5)19-11-13-20(14-12-19)32-24-15-21-23(16-22(24)29(30)31)33-25(28-21)18-9-7-6-8-10-18/h6-16H,17H2,1-5H3.
What are the key properties of 6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole?
6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole has a molecular weight of 444.53 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-phenyl-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3-benzoxazole is sourced from PubChem (CID 14473973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).