1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one

C13H13ClO2 — CID 65428022

IUPAC1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one
SMILESCCC(=O)c1cc2c(C)c(Cl)c(C)cc2o1
InChIInChI=1S/C13H13ClO2/c1-4-10(15)12-6-9-8(3)13(14)7(2)5-11(9)16-12/h5-6H,4H2,1-3H3
InChIKeyRSGAQBGTLOVGRC-UHFFFAOYSA-N
MW236.70 g/mol
LogP4.30
Rot. Bonds2

About 1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one

1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one (PubChem CID 65428022) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one
PubChem CID65428022
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one
SMILESCCC(=O)c1cc2c(C)c(Cl)c(C)cc2o1
InChIInChI=1S/C13H13ClO2/c1-4-10(15)12-6-9-8(3)13(14)7(2)5-11(9)16-12/h5-6H,4H2,1-3H3
InChIKeyRSGAQBGTLOVGRC-UHFFFAOYSA-N
XLogP4.30
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one?
The IUPAC name of 1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one (CID 65428022) is 1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one.
What is the SMILES notation for 1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one?
The canonical SMILES for 1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one is CCC(=O)c1cc2c(C)c(Cl)c(C)cc2o1.
What is the InChIKey of 1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one?
The InChIKey is RSGAQBGTLOVGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-4-10(15)12-6-9-8(3)13(14)7(2)5-11(9)16-12/h5-6H,4H2,1-3H3.
What are the key properties of 1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one?
1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one has a molecular weight of 236.70 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one is sourced from PubChem (CID 65428022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).