2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one

C23H23NO2 — CID 141210990

IUPAC2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one
SMILESCCOC1(C2=CCCC=C2)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H23NO2/c1-2-26-23(19-13-7-4-8-14-19)21-16-10-9-15-20(21)22(25)24(23)17-18-11-5-3-6-12-18/h3,5-7,9-16H,2,4,8,17H2,1H3
InChIKeyNSIZASBXKQQUIL-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.81
Rot. Bonds5

About 2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one

2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one (PubChem CID 141210990) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one
PubChem CID141210990
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one
SMILESCCOC1(C2=CCCC=C2)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H23NO2/c1-2-26-23(19-13-7-4-8-14-19)21-16-10-9-15-20(21)22(25)24(23)17-18-11-5-3-6-12-18/h3,5-7,9-16H,2,4,8,17H2,1H3
InChIKeyNSIZASBXKQQUIL-UHFFFAOYSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one
CID 70329811
sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride
CID 173150767
2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one
CID 69493316
2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one
CID 67186785
2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate
CID 166448081
2'-benzylspiro[1,3-oxazolidine-5,3'-isoindole]-1',2,4-trione
CID 46210542
(3S)-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 51349847
3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one
CID 134463058
(2R)-3-benzyl-1'-ethylspiro[1H-quinazoline-2,3'-indole]-2',4-dione
CID 41457150
2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 44723599
2-[(4-iodophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione
CID 10320567
(2S)-3-benzyl-2-ethyl-2-methyl-1H-quinazolin-4-one
CID 29102769

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one?
The IUPAC name of 2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one (CID 141210990) is 2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one.
What is the SMILES notation for 2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one?
The canonical SMILES for 2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one is CCOC1(C2=CCCC=C2)c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one?
The InChIKey is NSIZASBXKQQUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-2-26-23(19-13-7-4-8-14-19)21-16-10-9-15-20(21)22(25)24(23)17-18-11-5-3-6-12-18/h3,5-7,9-16H,2,4,8,17H2,1H3.
What are the key properties of 2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one?
2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one has a molecular weight of 345.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one is sourced from PubChem (CID 141210990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).