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

C17H19NO3 — CID 82175351

IUPAC1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1
InChIInChI=1S/C17H19NO3/c1-11(2)17(20)18-9-13-6-5-12(8-14(13)10-18)16(19)15-4-3-7-21-15/h3-8,11,16,19H,9-10H2,1-2H3
InChIKeyQBKPGFCRFMLSET-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.86
Rot. Bonds3

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

1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one (PubChem CID 82175351) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one
PubChem CID82175351
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1
InChIInChI=1S/C17H19NO3/c1-11(2)17(20)18-9-13-6-5-12(8-14(13)10-18)16(19)15-4-3-7-21-15/h3-8,11,16,19H,9-10H2,1-2H3
InChIKeyQBKPGFCRFMLSET-UHFFFAOYSA-N
XLogP2.86
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.86
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]pentan-1-one
CID 82175458
1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one
CID 66000085
6-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086798
1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 82175281
1-[7-(1-hydroxy-2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175648
1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175636
(R)-(4-fluoro-3-methylphenyl)-(furan-2-yl)methanol
CID 94602014
6-[furan-2-yl(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300199
1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175323
7-[furan-2-yl(hydroxy)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61086743
1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 82175269
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210

Frequently Asked Questions

What is the IUPAC name of 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one (CID 82175351) is 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1.
What is the InChIKey of 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one?
The InChIKey is QBKPGFCRFMLSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11(2)17(20)18-9-13-6-5-12(8-14(13)10-18)16(19)15-4-3-7-21-15/h3-8,11,16,19H,9-10H2,1-2H3.
What are the key properties of 1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one?
1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one has a molecular weight of 285.34 g/mol, XLogP of 2.86, 3 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]-2-methylpropan-1-one is sourced from PubChem (CID 82175351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).