7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one

C16H20O2 — CID 138579688

IUPAC7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one
SMILESCC(C)c1cc(C2CC2)cc2c1CC(=O)OC2C
InChIInChI=1S/C16H20O2/c1-9(2)13-6-12(11-4-5-11)7-14-10(3)18-16(17)8-15(13)14/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeySJXLLLZTTKZSAU-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.85
Rot. Bonds2

About 7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one

7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one (PubChem CID 138579688) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one
PubChem CID138579688
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one
SMILESCC(C)c1cc(C2CC2)cc2c1CC(=O)OC2C
InChIInChI=1S/C16H20O2/c1-9(2)13-6-12(11-4-5-11)7-14-10(3)18-16(17)8-15(13)14/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeySJXLLLZTTKZSAU-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one?
The IUPAC name of 7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one (CID 138579688) is 7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one?
The canonical SMILES for 7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one is CC(C)c1cc(C2CC2)cc2c1CC(=O)OC2C.
What is the InChIKey of 7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one?
The InChIKey is SJXLLLZTTKZSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-9(2)13-6-12(11-4-5-11)7-14-10(3)18-16(17)8-15(13)14/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of 7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one?
7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one has a molecular weight of 244.33 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 138579688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).