1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one

C18H21NO3 — CID 82175458

IUPAC1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one
SMILESCCCCC(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1
InChIInChI=1S/C18H21NO3/c1-2-3-6-17(20)19-11-14-8-7-13(10-15(14)12-19)18(21)16-5-4-9-22-16/h4-5,7-10,18,21H,2-3,6,11-12H2,1H3
InChIKeyZGVYOLZOVWQTDV-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.39
Rot. Bonds5

About 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one

1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one (PubChem CID 82175458) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one
PubChem CID82175458
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one
SMILESCCCCC(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1
InChIInChI=1S/C18H21NO3/c1-2-3-6-17(20)19-11-14-8-7-13(10-15(14)12-19)18(21)16-5-4-9-22-16/h4-5,7-10,18,21H,2-3,6,11-12H2,1H3
InChIKeyZGVYOLZOVWQTDV-UHFFFAOYSA-N
XLogP3.39
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one
CID 82175351
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-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175390
1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175378
1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175323
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
1-(5-amino-1,3-dihydroisoindol-2-yl)-3-(furan-2-yl)propan-1-one
CID 66000688
6-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086798
1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175407
6-[furan-2-yl(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300199
7-[furan-2-yl(hydroxy)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61086743

Frequently Asked Questions

What is the IUPAC name of 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one?
The IUPAC name of 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one (CID 82175458) is 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one.
What is the SMILES notation for 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one?
The canonical SMILES for 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one is CCCCC(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1.
What is the InChIKey of 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one?
The InChIKey is ZGVYOLZOVWQTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-3-6-17(20)19-11-14-8-7-13(10-15(14)12-19)18(21)16-5-4-9-22-16/h4-5,7-10,18,21H,2-3,6,11-12H2,1H3.
What are the key properties of 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one?
1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one has a molecular weight of 299.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one is sourced from PubChem (CID 82175458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).