2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one

C18H19NO2 — CID 167034371

IUPAC2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cccc(C(C)C)c3C2=O)cc1
InChIInChI=1S/C18H19NO2/c1-12(2)16-6-4-5-13-11-19(18(20)17(13)16)14-7-9-15(21-3)10-8-14/h4-10,12H,11H2,1-3H3
InChIKeyVOBGCZBMVYOQAM-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.98
Rot. Bonds3

About 2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one

2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one (PubChem CID 167034371) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one
PubChem CID167034371
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cccc(C(C)C)c3C2=O)cc1
InChIInChI=1S/C18H19NO2/c1-12(2)16-6-4-5-13-11-19(18(20)17(13)16)14-7-9-15(21-3)10-8-14/h4-10,12H,11H2,1-3H3
InChIKeyVOBGCZBMVYOQAM-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one (CID 167034371) is 2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one is COc1ccc(N2Cc3cccc(C(C)C)c3C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one?
The InChIKey is VOBGCZBMVYOQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12(2)16-6-4-5-13-11-19(18(20)17(13)16)14-7-9-15(21-3)10-8-14/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one?
2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 167034371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).