3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine

C24H24N2O4 — CID 121418520

IUPAC3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine
SMILESO=[N+]([O-])c1ccc(OC2(c3ccccc3)CCN(CCOc3ccccc3)C2)cc1
InChIInChI=1S/C24H24N2O4/c27-26(28)21-11-13-23(14-12-21)30-24(20-7-3-1-4-8-20)15-16-25(19-24)17-18-29-22-9-5-2-6-10-22/h1-14H,15-19H2
InChIKeySLCXQAOBJLSCKN-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.65
Rot. Bonds8

About 3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine

3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine (PubChem CID 121418520) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine.

Molecular Properties

Compound Name3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine
PubChem CID121418520
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine
SMILESO=[N+]([O-])c1ccc(OC2(c3ccccc3)CCN(CCOc3ccccc3)C2)cc1
InChIInChI=1S/C24H24N2O4/c27-26(28)21-11-13-23(14-12-21)30-24(20-7-3-1-4-8-20)15-16-25(19-24)17-18-29-22-9-5-2-6-10-22/h1-14H,15-19H2
InChIKeySLCXQAOBJLSCKN-UHFFFAOYSA-N
XLogP4.65
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.65
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 3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine?
The IUPAC name of 3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine (CID 121418520) is 3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine.
What is the SMILES notation for 3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine?
The canonical SMILES for 3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine is O=[N+]([O-])c1ccc(OC2(c3ccccc3)CCN(CCOc3ccccc3)C2)cc1.
What is the InChIKey of 3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine?
The InChIKey is SLCXQAOBJLSCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c27-26(28)21-11-13-23(14-12-21)30-24(20-7-3-1-4-8-20)15-16-25(19-24)17-18-29-22-9-5-2-6-10-22/h1-14H,15-19H2.
What are the key properties of 3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine?
3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine has a molecular weight of 404.47 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine is sourced from PubChem (CID 121418520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).