1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one

C20H23NO2 — CID 82175390

IUPAC1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
SMILESCCCC(=O)N1Cc2ccc(C(O)Cc3ccccc3)cc2C1
InChIInChI=1S/C20H23NO2/c1-2-6-20(23)21-13-17-10-9-16(12-18(17)14-21)19(22)11-15-7-4-3-5-8-15/h3-5,7-10,12,19,22H,2,6,11,13-14H2,1H3
InChIKeyMIGCOIZKFGHLCQ-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.61
Rot. Bonds5

About 1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one

1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one (PubChem CID 82175390) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
PubChem CID82175390
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
SMILESCCCC(=O)N1Cc2ccc(C(O)Cc3ccccc3)cc2C1
InChIInChI=1S/C20H23NO2/c1-2-6-20(23)21-13-17-10-9-16(12-18(17)14-21)19(22)11-15-7-4-3-5-8-15/h3-5,7-10,12,19,22H,2,6,11,13-14H2,1H3
InChIKeyMIGCOIZKFGHLCQ-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175378
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175702
1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175706
1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one
CID 82175458
(2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid
CID 22942366
[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 82175757
1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175323
1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175405
6-(1-hydroxy-2-phenylethyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63107073
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175407

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
The IUPAC name of 1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one (CID 82175390) is 1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one is CCCC(=O)N1Cc2ccc(C(O)Cc3ccccc3)cc2C1.
What is the InChIKey of 1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
The InChIKey is MIGCOIZKFGHLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-6-20(23)21-13-17-10-9-16(12-18(17)14-21)19(22)11-15-7-4-3-5-8-15/h3-5,7-10,12,19,22H,2,6,11,13-14H2,1H3.
What are the key properties of 1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one has a molecular weight of 309.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one is sourced from PubChem (CID 82175390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).