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

C20H21NO2 — CID 164681170

IUPAC(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCC(C)(C)c1ccc(C(=O)C[C@@H]2NC(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21NO2/c1-20(2,3)14-10-8-13(9-11-14)18(22)12-17-15-6-4-5-7-16(15)19(23)21-17/h4-11,17H,12H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyHHONAELKAVZBSI-KRWDZBQOSA-N
MW307.39 g/mol
LogP4.04
Rot. Bonds3

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

(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 164681170) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID164681170
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCC(C)(C)c1ccc(C(=O)C[C@@H]2NC(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21NO2/c1-20(2,3)14-10-8-13(9-11-14)18(22)12-17-15-6-4-5-7-16(15)19(23)21-17/h4-11,17H,12H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyHHONAELKAVZBSI-KRWDZBQOSA-N
XLogP4.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.04
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-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681172
(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681160
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
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681162
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetate
CID 94819475
1-(4-tert-butylphenyl)-2-cyclohexylethanone
CID 43337749
N-[(2,6-dimethoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 95126376
(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
2-(2-tert-butyl-9H-fluoren-9-yl)acetic acid
CID 82578898

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 164681170) is (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one is CC(C)(C)c1ccc(C(=O)C[C@@H]2NC(=O)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is HHONAELKAVZBSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO2/c1-20(2,3)14-10-8-13(9-11-14)18(22)12-17-15-6-4-5-7-16(15)19(23)21-17/h4-11,17H,12H2,1-3H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one?
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 307.39 g/mol, XLogP of 4.04, 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-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164681170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).