5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one

C18H18BrNO3 — CID 170050760

IUPAC5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCOc1ccc(CCN2Cc3cc(Br)c(OC)cc3C2=O)cc1
InChIInChI=1S/C18H18BrNO3/c1-22-14-5-3-12(4-6-14)7-8-20-11-13-9-16(19)17(23-2)10-15(13)18(20)21/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyYLQPUYADWXZKJZ-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.66
Rot. Bonds5

About 5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one

5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one (PubChem CID 170050760) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
PubChem CID170050760
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCOc1ccc(CCN2Cc3cc(Br)c(OC)cc3C2=O)cc1
InChIInChI=1S/C18H18BrNO3/c1-22-14-5-3-12(4-6-14)7-8-20-11-13-9-16(19)17(23-2)10-15(13)18(20)21/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyYLQPUYADWXZKJZ-UHFFFAOYSA-N
XLogP3.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one (CID 170050760) is 5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one is COc1ccc(CCN2Cc3cc(Br)c(OC)cc3C2=O)cc1.
What is the InChIKey of 5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is YLQPUYADWXZKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-22-14-5-3-12(4-6-14)7-8-20-11-13-9-16(19)17(23-2)10-15(13)18(20)21/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one?
5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 376.25 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 170050760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).