propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C13H13ClO3 — CID 112724856

IUPACpropyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCOC(=O)c1oc2ccc(Cl)cc2c1C
InChIInChI=1S/C13H13ClO3/c1-3-6-16-13(15)12-8(2)10-7-9(14)4-5-11(10)17-12/h4-5,7H,3,6H2,1-2H3
InChIKeyCFCSIILNOJGRDK-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.96
Rot. Bonds3

About propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate

propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 112724856) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID112724856
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Namepropyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCOC(=O)c1oc2ccc(Cl)cc2c1C
InChIInChI=1S/C13H13ClO3/c1-3-6-16-13(15)12-8(2)10-7-9(14)4-5-11(10)17-12/h4-5,7H,3,6H2,1-2H3
InChIKeyCFCSIILNOJGRDK-UHFFFAOYSA-N
XLogP3.96
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 78831811
5-chloro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79676953
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
[2-(4-acetylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554531
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554562
(2-morpholin-4-yl-2-oxoethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554196
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555876
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 46818571
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 55479274
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 32875592
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978

Frequently Asked Questions

What is the IUPAC name of propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 112724856) is propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate is CCCOC(=O)c1oc2ccc(Cl)cc2c1C.
What is the InChIKey of propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is CFCSIILNOJGRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-3-6-16-13(15)12-8(2)10-7-9(14)4-5-11(10)17-12/h4-5,7H,3,6H2,1-2H3.
What are the key properties of propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 112724856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).