3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate

C32H28N2O5 — CID 5194188

IUPAC3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate
SMILESO=C(OCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H28N2O5/c35-30-26-9-4-8-25-28(33-17-20-38-21-18-33)15-14-27(29(25)26)31(36)34(30)16-5-19-39-32(37)24-12-10-23(11-13-24)22-6-2-1-3-7-22/h1-4,6-15H,5,16-21H2
InChIKeyUWDHRDVTRLVENL-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.19
Rot. Bonds7

About 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate

3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate (PubChem CID 5194188) has the molecular formula C32H28N2O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate.

Molecular Properties

Compound Name3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate
PubChem CID5194188
Molecular FormulaC32H28N2O5
Molecular Weight520.59 g/mol
Exact Mass520.20
IUPAC Name3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate
SMILESO=C(OCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H28N2O5/c35-30-26-9-4-8-25-28(33-17-20-38-21-18-33)15-14-27(29(25)26)31(36)34(30)16-5-19-39-32(37)24-12-10-23(11-13-24)22-6-2-1-3-7-22/h1-4,6-15H,5,16-21H2
InChIKeyUWDHRDVTRLVENL-UHFFFAOYSA-N
XLogP5.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate?
The IUPAC name of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate (CID 5194188) is 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate.
What is the SMILES notation for 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate?
The canonical SMILES for 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate is O=C(OCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate?
The InChIKey is UWDHRDVTRLVENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O5/c35-30-26-9-4-8-25-28(33-17-20-38-21-18-33)15-14-27(29(25)26)31(36)34(30)16-5-19-39-32(37)24-12-10-23(11-13-24)22-6-2-1-3-7-22/h1-4,6-15H,5,16-21H2.
What are the key properties of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate?
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate has a molecular weight of 520.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate is sourced from PubChem (CID 5194188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).