cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate

C19H23NO4 — CID 170564696

IUPACcyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate
SMILESCN1C(=O)c2ccccc2C(C)(CC(=O)OC2CCCCC2)C1=O
InChIInChI=1S/C19H23NO4/c1-19(12-16(21)24-13-8-4-3-5-9-13)15-11-7-6-10-14(15)17(22)20(2)18(19)23/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3
InChIKeyPJYBDJKCNSADHA-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.82
Rot. Bonds3

About cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate

cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate (PubChem CID 170564696) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate
PubChem CID170564696
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namecyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate
SMILESCN1C(=O)c2ccccc2C(C)(CC(=O)OC2CCCCC2)C1=O
InChIInChI=1S/C19H23NO4/c1-19(12-16(21)24-13-8-4-3-5-9-13)15-11-7-6-10-14(15)17(22)20(2)18(19)23/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3
InChIKeyPJYBDJKCNSADHA-UHFFFAOYSA-N
XLogP2.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate?
The IUPAC name of cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate (CID 170564696) is cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate.
What is the SMILES notation for cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate?
The canonical SMILES for cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate is CN1C(=O)c2ccccc2C(C)(CC(=O)OC2CCCCC2)C1=O.
What is the InChIKey of cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate?
The InChIKey is PJYBDJKCNSADHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-19(12-16(21)24-13-8-4-3-5-9-13)15-11-7-6-10-14(15)17(22)20(2)18(19)23/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3.
What are the key properties of cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate?
cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate has a molecular weight of 329.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate is sourced from PubChem (CID 170564696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).