methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate

C23H20ClNO3 — CID 22922190

IUPACmethyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc2oc(-c3ccc4ccc(Cl)cc4n3)cc2c1
InChIInChI=1S/C23H20ClNO3/c1-23(2,22(26)27-3)13-14-4-9-20-16(10-14)11-21(28-20)18-8-6-15-5-7-17(24)12-19(15)25-18/h4-12H,13H2,1-3H3
InChIKeyFKMDDOLBZFSRCP-UHFFFAOYSA-N
MW393.87 g/mol
LogP6.04
Rot. Bonds4

About methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate

methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate (PubChem CID 22922190) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate
PubChem CID22922190
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Namemethyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc2oc(-c3ccc4ccc(Cl)cc4n3)cc2c1
InChIInChI=1S/C23H20ClNO3/c1-23(2,22(26)27-3)13-14-4-9-20-16(10-14)11-21(28-20)18-8-6-15-5-7-17(24)12-19(15)25-18/h4-12H,13H2,1-3H3
InChIKeyFKMDDOLBZFSRCP-UHFFFAOYSA-N
XLogP6.04
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate (CID 22922190) is methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1ccc2oc(-c3ccc4ccc(Cl)cc4n3)cc2c1.
What is the InChIKey of methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate?
The InChIKey is FKMDDOLBZFSRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-23(2,22(26)27-3)13-14-4-9-20-16(10-14)11-21(28-20)18-8-6-15-5-7-17(24)12-19(15)25-18/h4-12H,13H2,1-3H3.
What are the key properties of methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate?
methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate has a molecular weight of 393.87 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 22922190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).