3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one

C18H16O3 — CID 118407904

IUPAC3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one
SMILESCCc1c(C)cccc1-c1cc2ccc(O)cc2c(=O)o1
InChIInChI=1S/C18H16O3/c1-3-14-11(2)5-4-6-15(14)17-9-12-7-8-13(19)10-16(12)18(20)21-17/h4-10,19H,3H2,1-2H3
InChIKeyIJIMMQITWZBPTE-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.04
Rot. Bonds2

About 3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one

3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one (PubChem CID 118407904) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one.

Molecular Properties

Compound Name3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one
PubChem CID118407904
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one
SMILESCCc1c(C)cccc1-c1cc2ccc(O)cc2c(=O)o1
InChIInChI=1S/C18H16O3/c1-3-14-11(2)5-4-6-15(14)17-9-12-7-8-13(19)10-16(12)18(20)21-17/h4-10,19H,3H2,1-2H3
InChIKeyIJIMMQITWZBPTE-UHFFFAOYSA-N
XLogP4.04
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one?
The IUPAC name of 3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one (CID 118407904) is 3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one.
What is the SMILES notation for 3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one?
The canonical SMILES for 3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one is CCc1c(C)cccc1-c1cc2ccc(O)cc2c(=O)o1.
What is the InChIKey of 3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one?
The InChIKey is IJIMMQITWZBPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-3-14-11(2)5-4-6-15(14)17-9-12-7-8-13(19)10-16(12)18(20)21-17/h4-10,19H,3H2,1-2H3.
What are the key properties of 3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one?
3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one has a molecular weight of 280.32 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one is sourced from PubChem (CID 118407904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).