methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate

C23H19NO5 — CID 45484197

IUPACmethyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(c(CCOCc4ccccc4)cc2c1)C(=O)NC3=O
InChIInChI=1S/C23H19NO5/c1-28-23(27)16-7-8-18-17(12-16)11-15(19-20(18)22(26)24-21(19)25)9-10-29-13-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13H2,1H3,(H,24,25,26)
InChIKeyIJXCLLNNNOLJBX-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.27
Rot. Bonds6

About methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate

methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate (PubChem CID 45484197) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate
PubChem CID45484197
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Namemethyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(c(CCOCc4ccccc4)cc2c1)C(=O)NC3=O
InChIInChI=1S/C23H19NO5/c1-28-23(27)16-7-8-18-17(12-16)11-15(19-20(18)22(26)24-21(19)25)9-10-29-13-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13H2,1H3,(H,24,25,26)
InChIKeyIJXCLLNNNOLJBX-UHFFFAOYSA-N
XLogP3.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate 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 methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate?
The IUPAC name of methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate (CID 45484197) is methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate is COC(=O)c1ccc2c3c(c(CCOCc4ccccc4)cc2c1)C(=O)NC3=O.
What is the InChIKey of methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate?
The InChIKey is IJXCLLNNNOLJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-28-23(27)16-7-8-18-17(12-16)11-15(19-20(18)22(26)24-21(19)25)9-10-29-13-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13H2,1H3,(H,24,25,26).
What are the key properties of methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate?
methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate is sourced from PubChem (CID 45484197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).