(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate

C23H25NO4 — CID 5115334

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C23H25NO4/c1-2-3-6-15-11-13-17(14-12-15)23(27)28-24-21(25)18-9-4-7-16-8-5-10-19(20(16)18)22(24)26/h4-5,7-10,15,17H,2-3,6,11-14H2,1H3
InChIKeyLKSRCWMFGPJYNQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.89
Rot. Bonds5

About (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate

(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate (PubChem CID 5115334) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate
PubChem CID5115334
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C23H25NO4/c1-2-3-6-15-11-13-17(14-12-15)23(27)28-24-21(25)18-9-4-7-16-8-5-10-19(20(16)18)22(24)26/h4-5,7-10,15,17H,2-3,6,11-14H2,1H3
InChIKeyLKSRCWMFGPJYNQ-UHFFFAOYSA-N
XLogP4.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.89
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 (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate (CID 5115334) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate?
The InChIKey is LKSRCWMFGPJYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-2-3-6-15-11-13-17(14-12-15)23(27)28-24-21(25)18-9-4-7-16-8-5-10-19(20(16)18)22(24)26/h4-5,7-10,15,17H,2-3,6,11-14H2,1H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 5115334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).