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

C28H33NO5 — CID 11662663

IUPAC6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O
InChIInChI=1S/C28H33NO5/c1-19(2)28(32)33-18-9-4-3-8-17-29-26(30)22-14-10-13-21-24(34-20-11-6-5-7-12-20)16-15-23(25(21)22)27(29)31/h10,13-16,20H,1,3-9,11-12,17-18H2,2H3
InChIKeyZTHNRRPMNNNNSB-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.83
Rot. Bonds10

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

6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate (PubChem CID 11662663) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
PubChem CID11662663
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O
InChIInChI=1S/C28H33NO5/c1-19(2)28(32)33-18-9-4-3-8-17-29-26(30)22-14-10-13-21-24(34-20-11-6-5-7-12-20)16-15-23(25(21)22)27(29)31/h10,13-16,20H,1,3-9,11-12,17-18H2,2H3
InChIKeyZTHNRRPMNNNNSB-UHFFFAOYSA-N
XLogP5.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate (CID 11662663) is 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O.
What is the InChIKey of 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate?
The InChIKey is ZTHNRRPMNNNNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-19(2)28(32)33-18-9-4-3-8-17-29-26(30)22-14-10-13-21-24(34-20-11-6-5-7-12-20)16-15-23(25(21)22)27(29)31/h10,13-16,20H,1,3-9,11-12,17-18H2,2H3.
What are the key properties of 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate?
6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate has a molecular weight of 463.57 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 11662663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).