tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate

C21H21NO5 — CID 10690312

IUPACtert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1OC1(/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21NO5/c1-20(2,3)27-19(23)18-21(26-18,13-12-15-8-5-4-6-9-15)16-10-7-11-17(14-16)22(24)25/h4-14,18H,1-3H3/b13-12+
InChIKeyVGDZFAPBPIQPFK-OUKQBFOZSA-N
MW367.40 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate

tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate (PubChem CID 10690312) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate
PubChem CID10690312
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nametert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1OC1(/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21NO5/c1-20(2,3)27-19(23)18-21(26-18,13-12-15-8-5-4-6-9-15)16-10-7-11-17(14-16)22(24)25/h4-14,18H,1-3H3/b13-12+
InChIKeyVGDZFAPBPIQPFK-OUKQBFOZSA-N
XLogP4.24
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.24
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate?
The IUPAC name of tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate (CID 10690312) is tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate?
The canonical SMILES for tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate is CC(C)(C)OC(=O)C1OC1(/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate?
The InChIKey is VGDZFAPBPIQPFK-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H21NO5/c1-20(2,3)27-19(23)18-21(26-18,13-12-15-8-5-4-6-9-15)16-10-7-11-17(14-16)22(24)25/h4-14,18H,1-3H3/b13-12+.
What are the key properties of tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate?
tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-nitrophenyl)-3-[(E)-2-phenylethenyl]oxirane-2-carboxylate is sourced from PubChem (CID 10690312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).