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

C20H25NO4 — CID 170564707

IUPACcyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
SMILESCCN1C(=O)c2ccccc2C(C)(CC(=O)OC2CCCCC2)C1=O
InChIInChI=1S/C20H25NO4/c1-3-21-18(23)15-11-7-8-12-16(15)20(2,19(21)24)13-17(22)25-14-9-5-4-6-10-14/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3
InChIKeyLAHPULCMORUVHD-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.21
Rot. Bonds4

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

cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate (PubChem CID 170564707) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
PubChem CID170564707
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namecyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
SMILESCCN1C(=O)c2ccccc2C(C)(CC(=O)OC2CCCCC2)C1=O
InChIInChI=1S/C20H25NO4/c1-3-21-18(23)15-11-7-8-12-16(15)20(2,19(21)24)13-17(22)25-14-9-5-4-6-10-14/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3
InChIKeyLAHPULCMORUVHD-UHFFFAOYSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.21
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-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate?
The IUPAC name of cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate (CID 170564707) is cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate.
What is the SMILES notation for cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate?
The canonical SMILES for cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate is CCN1C(=O)c2ccccc2C(C)(CC(=O)OC2CCCCC2)C1=O.
What is the InChIKey of cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate?
The InChIKey is LAHPULCMORUVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-21-18(23)15-11-7-8-12-16(15)20(2,19(21)24)13-17(22)25-14-9-5-4-6-10-14/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3.
What are the key properties of cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate?
cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate has a molecular weight of 343.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate is sourced from PubChem (CID 170564707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).