2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide

C29H24N2O4 — CID 4576679

IUPAC2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide
SMILESCCOc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C29H24N2O4/c1-2-35-22-16-14-21(15-17-22)30-27(32)25(18-19-8-4-3-5-9-19)31-28(33)23-12-6-10-20-11-7-13-24(26(20)23)29(31)34/h3-17,25H,2,18H2,1H3,(H,30,32)
InChIKeyCRISSOVLMQVVGI-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.08
Rot. Bonds7

About 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide (PubChem CID 4576679) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide
PubChem CID4576679
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide
SMILESCCOc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C29H24N2O4/c1-2-35-22-16-14-21(15-17-22)30-27(32)25(18-19-8-4-3-5-9-19)31-28(33)23-12-6-10-20-11-7-13-24(26(20)23)29(31)34/h3-17,25H,2,18H2,1H3,(H,30,32)
InChIKeyCRISSOVLMQVVGI-UHFFFAOYSA-N
XLogP5.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986
(2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1181271
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19177050
(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 98214360
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methylphenoxy)phenyl]-3-phenylpropanamide
CID 41178612
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide
CID 2394811
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 2591223
N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide
CID 46603850
N-(4-ethoxyphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241516
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 1342808
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-phenylpropanamide
CID 55943302

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide?
The IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide (CID 4576679) is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide.
What is the SMILES notation for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide?
The canonical SMILES for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide is CCOc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide?
The InChIKey is CRISSOVLMQVVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4/c1-2-35-22-16-14-21(15-17-22)30-27(32)25(18-19-8-4-3-5-9-19)31-28(33)23-12-6-10-20-11-7-13-24(26(20)23)29(31)34/h3-17,25H,2,18H2,1H3,(H,30,32).
What are the key properties of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide?
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide has a molecular weight of 464.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 4576679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).