5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one

C13H15ClO2 — CID 83048904

IUPAC5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one
SMILESCCCC1Oc2cc(C)c(Cl)c(C)c2C1=O
InChIInChI=1S/C13H15ClO2/c1-4-5-9-13(15)11-8(3)12(14)7(2)6-10(11)16-9/h6,9H,4-5H2,1-3H3
InChIKeyNJJRMWJIVCBRFZ-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.70
Rot. Bonds2

About 5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one

5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one (PubChem CID 83048904) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one.

Molecular Properties

Compound Name5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one
PubChem CID83048904
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one
SMILESCCCC1Oc2cc(C)c(Cl)c(C)c2C1=O
InChIInChI=1S/C13H15ClO2/c1-4-5-9-13(15)11-8(3)12(14)7(2)6-10(11)16-9/h6,9H,4-5H2,1-3H3
InChIKeyNJJRMWJIVCBRFZ-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one?
The IUPAC name of 5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one (CID 83048904) is 5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one.
What is the SMILES notation for 5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one?
The canonical SMILES for 5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one is CCCC1Oc2cc(C)c(Cl)c(C)c2C1=O.
What is the InChIKey of 5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one?
The InChIKey is NJJRMWJIVCBRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-4-5-9-13(15)11-8(3)12(14)7(2)6-10(11)16-9/h6,9H,4-5H2,1-3H3.
What are the key properties of 5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one?
5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one has a molecular weight of 238.71 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one is sourced from PubChem (CID 83048904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).