2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione

C24H27NO3 — CID 137483930

IUPAC2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(OC4CCCCC4)ccc(c23)C(=O)N1C1CCCCC1
InChIInChI=1S/C24H27NO3/c26-23-19-13-7-12-18-21(28-17-10-5-2-6-11-17)15-14-20(22(18)19)24(27)25(23)16-8-3-1-4-9-16/h7,12-17H,1-6,8-11H2
InChIKeyWFXYYCJQQKKJCW-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.48
Rot. Bonds3

About 2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione

2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione (PubChem CID 137483930) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione
PubChem CID137483930
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(OC4CCCCC4)ccc(c23)C(=O)N1C1CCCCC1
InChIInChI=1S/C24H27NO3/c26-23-19-13-7-12-18-21(28-17-10-5-2-6-11-17)15-14-20(22(18)19)24(27)25(23)16-8-3-1-4-9-16/h7,12-17H,1-6,8-11H2
InChIKeyWFXYYCJQQKKJCW-UHFFFAOYSA-N
XLogP5.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione (CID 137483930) is 2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(OC4CCCCC4)ccc(c23)C(=O)N1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is WFXYYCJQQKKJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c26-23-19-13-7-12-18-21(28-17-10-5-2-6-11-17)15-14-20(22(18)19)24(27)25(23)16-8-3-1-4-9-16/h7,12-17H,1-6,8-11H2.
What are the key properties of 2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione?
2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 377.48 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 137483930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).