3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one

C19H19NO3 — CID 132607715

IUPAC3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one
SMILESCOc1ccc(C(=O)CC2(C)NC(=O)c3ccccc32)cc1C
InChIInChI=1S/C19H19NO3/c1-12-10-13(8-9-17(12)23-3)16(21)11-19(2)15-7-5-4-6-14(15)18(22)20-19/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyLLZALSPKSXKAFT-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.24
Rot. Bonds4

About 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one

3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one (PubChem CID 132607715) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one.

Molecular Properties

Compound Name3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one
PubChem CID132607715
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one
SMILESCOc1ccc(C(=O)CC2(C)NC(=O)c3ccccc32)cc1C
InChIInChI=1S/C19H19NO3/c1-12-10-13(8-9-17(12)23-3)16(21)11-19(2)15-7-5-4-6-14(15)18(22)20-19/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyLLZALSPKSXKAFT-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one?
The IUPAC name of 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one (CID 132607715) is 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one.
What is the SMILES notation for 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one?
The canonical SMILES for 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one is COc1ccc(C(=O)CC2(C)NC(=O)c3ccccc32)cc1C.
What is the InChIKey of 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one?
The InChIKey is LLZALSPKSXKAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-10-13(8-9-17(12)23-3)16(21)11-19(2)15-7-5-4-6-14(15)18(22)20-19/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one?
3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one has a molecular weight of 309.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-3-methyl-2H-isoindol-1-one is sourced from PubChem (CID 132607715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).