2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde

C21H18N2O4 — CID 87396223

IUPAC2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde
SMILESCOc1ccc(C2C(c3cocn3)CCN2C=O)c2c1oc1ccccc12
InChIInChI=1S/C21H18N2O4/c1-25-18-7-6-15(19-14-4-2-3-5-17(14)27-21(18)19)20-13(8-9-23(20)12-24)16-10-26-11-22-16/h2-7,10-13,20H,8-9H2,1H3
InChIKeyQFLYZLQQAMYWLG-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.27
Rot. Bonds4

About 2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde

2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde (PubChem CID 87396223) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde
PubChem CID87396223
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde
SMILESCOc1ccc(C2C(c3cocn3)CCN2C=O)c2c1oc1ccccc12
InChIInChI=1S/C21H18N2O4/c1-25-18-7-6-15(19-14-4-2-3-5-17(14)27-21(18)19)20-13(8-9-23(20)12-24)16-10-26-11-22-16/h2-7,10-13,20H,8-9H2,1H3
InChIKeyQFLYZLQQAMYWLG-UHFFFAOYSA-N
XLogP4.27
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde (CID 87396223) is 2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde is COc1ccc(C2C(c3cocn3)CCN2C=O)c2c1oc1ccccc12.
What is the InChIKey of 2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde?
The InChIKey is QFLYZLQQAMYWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-25-18-7-6-15(19-14-4-2-3-5-17(14)27-21(18)19)20-13(8-9-23(20)12-24)16-10-26-11-22-16/h2-7,10-13,20H,8-9H2,1H3.
What are the key properties of 2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde?
2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde has a molecular weight of 362.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxydibenzofuran-1-yl)-3-(1,3-oxazol-4-yl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 87396223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).