(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione

C19H17NO3 — CID 139094558

IUPAC(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione
SMILESCN1C(=O)c2ccccc2[C@](C)(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C19H17NO3/c1-19(12-16(21)13-8-4-3-5-9-13)15-11-7-6-10-14(15)17(22)20(2)18(19)23/h3-11H,12H2,1-2H3/t19-/m0/s1
InChIKeyBMLYDRSEAOEFOE-IBGZPJMESA-N
MW307.35 g/mol
LogP2.83
Rot. Bonds3

About (4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione

(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione (PubChem CID 139094558) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione
PubChem CID139094558
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione
SMILESCN1C(=O)c2ccccc2[C@](C)(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C19H17NO3/c1-19(12-16(21)13-8-4-3-5-9-13)15-11-7-6-10-14(15)17(22)20(2)18(19)23/h3-11H,12H2,1-2H3/t19-/m0/s1
InChIKeyBMLYDRSEAOEFOE-IBGZPJMESA-N
XLogP2.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one
CID 102369022
2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 122385423
N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide
CID 71814647
(3S)-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 791129
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 2883376
11-hydroxy-5,11-dimethylbenzo[c][1]benzazepin-6-one
CID 14203513
4-ethyl-2,4-dimethylbenzo[g]isoquinoline-1,3-dione
CID 135032468
2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylindene-1,3-dione
CID 640533
1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 67470150
3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane
CID 90770318
1,5-dimethyl-5-(3-methylbut-2-enyl)-3-phenacyl-1,3-diazinane-2,4,6-trione
CID 90358570

Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione?
The IUPAC name of (4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione (CID 139094558) is (4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione.
What is the SMILES notation for (4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione?
The canonical SMILES for (4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione is CN1C(=O)c2ccccc2[C@](C)(CC(=O)c2ccccc2)C1=O.
What is the InChIKey of (4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione?
The InChIKey is BMLYDRSEAOEFOE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17NO3/c1-19(12-16(21)13-8-4-3-5-9-13)15-11-7-6-10-14(15)17(22)20(2)18(19)23/h3-11H,12H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione?
(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione has a molecular weight of 307.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione is sourced from PubChem (CID 139094558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).