(4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione

C16H17NO2 — CID 176954774

IUPAC(4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione
SMILESC=C/C=C1/C(=O)N(C)C(=O)c2cccc(CCC)c21
InChIInChI=1S/C16H17NO2/c1-4-7-11-9-6-10-13-14(11)12(8-5-2)15(18)17(3)16(13)19/h5-6,8-10H,2,4,7H2,1,3H3/b12-8+
InChIKeyDMABGEJOFDZKFF-XYOKQWHBSA-N
MW255.32 g/mol
LogP2.82
Rot. Bonds3

About (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione

(4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione (PubChem CID 176954774) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione
PubChem CID176954774
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione
SMILESC=C/C=C1/C(=O)N(C)C(=O)c2cccc(CCC)c21
InChIInChI=1S/C16H17NO2/c1-4-7-11-9-6-10-13-14(11)12(8-5-2)15(18)17(3)16(13)19/h5-6,8-10H,2,4,7H2,1,3H3/b12-8+
InChIKeyDMABGEJOFDZKFF-XYOKQWHBSA-N
XLogP2.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione with MolForge

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Related Compounds

4-ethenyl-2-methyl-5-methylideneisoquinoline-1,3-dione
CID 142370923
7-propyl-3-sulfanylidene-2-benzofuran-1-one
CID 139672288
(3E)-4-ethenyl-2,5-dimethyl-3-prop-2-enylideneisoindol-1-one
CID 174263730
4-propylisoindole-1,3-dithione
CID 163666997
2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 89299897
2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione
CID 90008525
4-ethyl-2-propan-2-ylisoindole-1,3-dione
CID 166113919
1-butylfluoren-9-one
CID 14598470
1,2-bis(4-methylphenyl)-3-propylbenzene
CID 173306063
1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid
CID 70493545
1-prop-2-enyl-2-propylbenzene
CID 12585186
3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid
CID 84638541

Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione?
The IUPAC name of (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione (CID 176954774) is (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione.
What is the SMILES notation for (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione?
The canonical SMILES for (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione is C=C/C=C1/C(=O)N(C)C(=O)c2cccc(CCC)c21.
What is the InChIKey of (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione?
The InChIKey is DMABGEJOFDZKFF-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H17NO2/c1-4-7-11-9-6-10-13-14(11)12(8-5-2)15(18)17(3)16(13)19/h5-6,8-10H,2,4,7H2,1,3H3/b12-8+.
What are the key properties of (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione?
(4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione has a molecular weight of 255.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione is sourced from PubChem (CID 176954774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).