1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone

C17H16ClNO2 — CID 82175281

IUPAC1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2ccc(C(O)c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C17H16ClNO2/c1-11(20)19-9-14-6-5-13(7-15(14)10-19)17(21)12-3-2-4-16(18)8-12/h2-8,17,21H,9-10H2,1H3
InChIKeyTYSNJSIGQFUAQI-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.28
Rot. Bonds2

About 1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone

1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 82175281) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID82175281
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2ccc(C(O)c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C17H16ClNO2/c1-11(20)19-9-14-6-5-13(7-15(14)10-19)17(21)12-3-2-4-16(18)8-12/h2-8,17,21H,9-10H2,1H3
InChIKeyTYSNJSIGQFUAQI-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 114982492
4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid
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1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one
CID 82175351
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
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(3-chlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
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(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162648491
2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8904150
[4-(aminomethyl)phenyl]-(3-chlorophenyl)methanol
CID 82026496
(3-chlorophenyl)-(3,5-difluorophenyl)methanol
CID 2757448
(3-chlorophenyl)-(3-phenylphenyl)methanol
CID 171366588
4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one
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4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-oxobutanamide
CID 9181207

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone (CID 82175281) is 1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2ccc(C(O)c3cccc(Cl)c3)cc2C1.
What is the InChIKey of 1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is TYSNJSIGQFUAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-11(20)19-9-14-6-5-13(7-15(14)10-19)17(21)12-3-2-4-16(18)8-12/h2-8,17,21H,9-10H2,1H3.
What are the key properties of 1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone?
1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 301.77 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 82175281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).