5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one

C20H18N2O3 — CID 159453221

IUPAC5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one
SMILESCc1ccn2c(C(=O)CCc3ccc4c(c3)CC(=O)O4)c(C)nc2c1
InChIInChI=1S/C20H18N2O3/c1-12-7-8-22-18(9-12)21-13(2)20(22)16(23)5-3-14-4-6-17-15(10-14)11-19(24)25-17/h4,6-10H,3,5,11H2,1-2H3
InChIKeyLTQJFVLZZLIDOC-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.23
Rot. Bonds4

About 5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one

5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one (PubChem CID 159453221) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one
PubChem CID159453221
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one
SMILESCc1ccn2c(C(=O)CCc3ccc4c(c3)CC(=O)O4)c(C)nc2c1
InChIInChI=1S/C20H18N2O3/c1-12-7-8-22-18(9-12)21-13(2)20(22)16(23)5-3-14-4-6-17-15(10-14)11-19(24)25-17/h4,6-10H,3,5,11H2,1-2H3
InChIKeyLTQJFVLZZLIDOC-UHFFFAOYSA-N
XLogP3.23
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one?
The IUPAC name of 5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one (CID 159453221) is 5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one is Cc1ccn2c(C(=O)CCc3ccc4c(c3)CC(=O)O4)c(C)nc2c1.
What is the InChIKey of 5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one?
The InChIKey is LTQJFVLZZLIDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12-7-8-22-18(9-12)21-13(2)20(22)16(23)5-3-14-4-6-17-15(10-14)11-19(24)25-17/h4,6-10H,3,5,11H2,1-2H3.
What are the key properties of 5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one?
5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one has a molecular weight of 334.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 159453221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).