1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone

C16H23NO3 — CID 82175410

IUPAC1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
SMILESCCCCC(O)c1ccc2c(c1)CN(C(=O)COC)C2
InChIInChI=1S/C16H23NO3/c1-3-4-5-15(18)12-6-7-13-9-17(10-14(13)8-12)16(19)11-20-2/h6-8,15,18H,3-5,9-11H2,1-2H3
InChIKeyKPJZQEZOPIEHQO-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.40
Rot. Bonds6

About 1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone

1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone (PubChem CID 82175410) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
PubChem CID82175410
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
SMILESCCCCC(O)c1ccc2c(c1)CN(C(=O)COC)C2
InChIInChI=1S/C16H23NO3/c1-3-4-5-15(18)12-6-7-13-9-17(10-14(13)8-12)16(19)11-20-2/h6-8,15,18H,3-5,9-11H2,1-2H3
InChIKeyKPJZQEZOPIEHQO-UHFFFAOYSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175405
1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175407
1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175378
1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175706
1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175402
1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175702
1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175390
1-(5-cyclopropyl-1,3-dihydroisoindol-2-yl)-2-methoxyethanone
CID 156546713
1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one
CID 82175458
1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 82175269
[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 82175757
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone (CID 82175410) is 1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone is CCCCC(O)c1ccc2c(c1)CN(C(=O)COC)C2.
What is the InChIKey of 1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The InChIKey is KPJZQEZOPIEHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-4-5-15(18)12-6-7-13-9-17(10-14(13)8-12)16(19)11-20-2/h6-8,15,18H,3-5,9-11H2,1-2H3.
What are the key properties of 1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone has a molecular weight of 277.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 82175410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).