(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one

C16H12ClNO2 — CID 164681172

IUPAC(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C(C[C@@H]1NC(=O)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c17-11-7-5-10(6-8-11)15(19)9-14-12-3-1-2-4-13(12)16(20)18-14/h1-8,14H,9H2,(H,18,20)/t14-/m0/s1
InChIKeyRHRNWAMJEBVNFV-AWEZNQCLSA-N
MW285.73 g/mol
LogP3.40
Rot. Bonds3

About (3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one

(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 164681172) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is (3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID164681172
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C(C[C@@H]1NC(=O)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c17-11-7-5-10(6-8-11)15(19)9-14-12-3-1-2-4-13(12)16(20)18-14/h1-8,14H,9H2,(H,18,20)/t14-/m0/s1
InChIKeyRHRNWAMJEBVNFV-AWEZNQCLSA-N
XLogP3.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenacyl-2,3-dihydroisoindol-1-one
CID 10857928
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681170
3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
CID 119088605
3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
CID 164673181
(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681162
(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681160
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
5-[2-(4-chlorophenyl)-2-oxoethyl]-2-(fluoren-9-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135521991
(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 95399045
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7660229
2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(2-oxo-1H-pyridin-4-yl)acetamide
CID 157016749
3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 157020034

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 164681172) is (3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one is O=C(C[C@@H]1NC(=O)c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is RHRNWAMJEBVNFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-11-7-5-10(6-8-11)15(19)9-14-12-3-1-2-4-13(12)16(20)18-14/h1-8,14H,9H2,(H,18,20)/t14-/m0/s1.
What are the key properties of (3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one?
(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 285.73 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164681172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).