(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate

C22H21NO5 — CID 11545357

IUPAC(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O
InChIInChI=1S/C22H21NO5/c1-2-19(24)27-13-23-21(25)16-10-6-9-15-18(28-14-7-4-3-5-8-14)12-11-17(20(15)16)22(23)26/h2,6,9-12,14H,1,3-5,7-8,13H2
InChIKeyUCLSSHKPNQJOAM-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.83
Rot. Bonds5

About (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate

(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate (PubChem CID 11545357) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate.

Molecular Properties

Compound Name(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate
PubChem CID11545357
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O
InChIInChI=1S/C22H21NO5/c1-2-19(24)27-13-23-21(25)16-10-6-9-15-18(28-14-7-4-3-5-8-14)12-11-17(20(15)16)22(23)26/h2,6,9-12,14H,1,3-5,7-8,13H2
InChIKeyUCLSSHKPNQJOAM-UHFFFAOYSA-N
XLogP3.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate?
The IUPAC name of (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate (CID 11545357) is (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate.
What is the SMILES notation for (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate?
The canonical SMILES for (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate is C=CC(=O)OCN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O.
What is the InChIKey of (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate?
The InChIKey is UCLSSHKPNQJOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-2-19(24)27-13-23-21(25)16-10-6-9-15-18(28-14-7-4-3-5-8-14)12-11-17(20(15)16)22(23)26/h2,6,9-12,14H,1,3-5,7-8,13H2.
What are the key properties of (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate?
(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate has a molecular weight of 379.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate is sourced from PubChem (CID 11545357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).