7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one

C13H12O4 — CID 11528753

IUPAC7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one
SMILESCCCc1cc2cc3c(cc2c(=O)o1)OCO3
InChIInChI=1S/C13H12O4/c1-2-3-9-4-8-5-11-12(16-7-15-11)6-10(8)13(14)17-9/h4-6H,2-3,7H2,1H3
InChIKeyUQMOOBFMUJITLL-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.47
Rot. Bonds2

About 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one

7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one (PubChem CID 11528753) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one.

Molecular Properties

Compound Name7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one
PubChem CID11528753
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one
SMILESCCCc1cc2cc3c(cc2c(=O)o1)OCO3
InChIInChI=1S/C13H12O4/c1-2-3-9-4-8-5-11-12(16-7-15-11)6-10(8)13(14)17-9/h4-6H,2-3,7H2,1H3
InChIKeyUQMOOBFMUJITLL-UHFFFAOYSA-N
XLogP2.47
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one?
The IUPAC name of 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one (CID 11528753) is 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one.
What is the SMILES notation for 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one?
The canonical SMILES for 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one is CCCc1cc2cc3c(cc2c(=O)o1)OCO3.
What is the InChIKey of 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one?
The InChIKey is UQMOOBFMUJITLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-3-9-4-8-5-11-12(16-7-15-11)6-10(8)13(14)17-9/h4-6H,2-3,7H2,1H3.
What are the key properties of 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one?
7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one has a molecular weight of 232.23 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-[1,3]dioxolo[4,5-g]isochromen-5-one is sourced from PubChem (CID 11528753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).