5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine

C28H21N3O3 — CID 12707557

IUPAC5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2cnc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)o2)cc1
InChIInChI=1S/C28H21N3O3/c32-31(33)25-18-16-21(17-19-25)26-20-29-27(34-26)30-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20H,(H,29,30)
InChIKeyRVHHQLVQCJZHDQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP6.65
Rot. Bonds7

About 5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine

5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine (PubChem CID 12707557) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine.

Molecular Properties

Compound Name5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine
PubChem CID12707557
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC Name5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2cnc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)o2)cc1
InChIInChI=1S/C28H21N3O3/c32-31(33)25-18-16-21(17-19-25)26-20-29-27(34-26)30-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20H,(H,29,30)
InChIKeyRVHHQLVQCJZHDQ-UHFFFAOYSA-N
XLogP6.65
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 56.65
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine?
The IUPAC name of 5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine (CID 12707557) is 5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine.
What is the SMILES notation for 5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine?
The canonical SMILES for 5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine is O=[N+]([O-])c1ccc(-c2cnc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)o2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine?
The InChIKey is RVHHQLVQCJZHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3/c32-31(33)25-18-16-21(17-19-25)26-20-29-27(34-26)30-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20H,(H,29,30).
What are the key properties of 5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine?
5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine has a molecular weight of 447.49 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine is sourced from PubChem (CID 12707557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).