[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

C29H22N2O5 — CID 46824778

IUPAC[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCN(C)C(=O)C(OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccccc1
InChIInChI=1S/C29H22N2O5/c1-30(2)28(34)25(19-8-4-3-5-9-19)36-29(35)20-14-16-21(17-15-20)31-26(32)22-12-6-10-18-11-7-13-23(24(18)22)27(31)33/h3-17,25H,1-2H3
InChIKeyUEGNPRZTNXLCEP-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.63
Rot. Bonds5

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 46824778) has the molecular formula C29H22N2O5 and a molecular weight of 478.50 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID46824778
Molecular FormulaC29H22N2O5
Molecular Weight478.50 g/mol
Exact Mass478.15
IUPAC Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCN(C)C(=O)C(OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccccc1
InChIInChI=1S/C29H22N2O5/c1-30(2)28(34)25(19-8-4-3-5-9-19)36-29(35)20-14-16-21(17-15-20)31-26(32)22-12-6-10-18-11-7-13-23(24(18)22)27(31)33/h3-17,25H,1-2H3
InChIKeyUEGNPRZTNXLCEP-UHFFFAOYSA-N
XLogP4.63
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate with MolForge

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Related Compounds

1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 71088215
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 55305376
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 46620713
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42921058
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1298370
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 46824288
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 1297274

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 46824778) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is CN(C)C(=O)C(OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is UEGNPRZTNXLCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5/c1-30(2)28(34)25(19-8-4-3-5-9-19)36-29(35)20-14-16-21(17-15-20)31-26(32)22-12-6-10-18-11-7-13-23(24(18)22)27(31)33/h3-17,25H,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 478.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 46824778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).