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

C18H18BrNO2 — CID 177210252

IUPAC5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCCC1c2cc(Br)ccc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H18BrNO2/c1-3-17-16-10-13(19)6-9-15(16)18(21)20(17)11-12-4-7-14(22-2)8-5-12/h4-10,17H,3,11H2,1-2H3
InChIKeyMPPOLIRWZUZMHY-UHFFFAOYSA-N
MW360.25 g/mol
LogP4.56
Rot. Bonds4

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

5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 177210252) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is 5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID177210252
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCCC1c2cc(Br)ccc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H18BrNO2/c1-3-17-16-10-13(19)6-9-15(16)18(21)20(17)11-12-4-7-14(22-2)8-5-12/h4-10,17H,3,11H2,1-2H3
InChIKeyMPPOLIRWZUZMHY-UHFFFAOYSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one
CID 129071724
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
6-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64872498
(3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 15830795
4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822289
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 150666974
(2R)-2-(3-bromophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072874
4-(3-bromophenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858887
4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one
CID 166822332
3-ethyl-4-[(4-methoxyphenyl)methyl]-1,3-dihydroquinoxalin-2-one
CID 71173465

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 177210252) is 5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is CCC1c2cc(Br)ccc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of 5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is MPPOLIRWZUZMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-3-17-16-10-13(19)6-9-15(16)18(21)20(17)11-12-4-7-14(22-2)8-5-12/h4-10,17H,3,11H2,1-2H3.
What are the key properties of 5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 360.25 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 177210252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).