ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate

C28H25NO4 — CID 139249402

IUPACethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccccc1)C1C(=O)N(Cc3ccccc3)C(=O)C1C2
InChIInChI=1S/C28H25NO4/c1-2-33-28(32)21-14-13-20-15-23-25(24(22(20)16-21)19-11-7-4-8-12-19)27(31)29(26(23)30)17-18-9-5-3-6-10-18/h3-14,16,23-25H,2,15,17H2,1H3
InChIKeyWELVFMOGLPQULQ-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.35
Rot. Bonds5

About ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate

ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate (PubChem CID 139249402) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate
PubChem CID139249402
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Nameethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccccc1)C1C(=O)N(Cc3ccccc3)C(=O)C1C2
InChIInChI=1S/C28H25NO4/c1-2-33-28(32)21-14-13-20-15-23-25(24(22(20)16-21)19-11-7-4-8-12-19)27(31)29(26(23)30)17-18-9-5-3-6-10-18/h3-14,16,23-25H,2,15,17H2,1H3
InChIKeyWELVFMOGLPQULQ-UHFFFAOYSA-N
XLogP4.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidine-1-carbonyl]benzoate
CID 489818
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
Methyl 4-Isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[e]isoindole-6-carboxylate
CID 45484160
MS-2764
CID 3796131
Isoindolinone scaffold, 13
CID 16090434
[2-(Dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2499204
methyl 4-[4-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-3-fluorophenyl]benzoate
CID 16746371
2-[4-[3-(2-Hydroxypropan-2-yl)-1-oxoisochromen-7-yl]but-3-ynyl]isoindole-1,3-dione
CID 44142308
Methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate?
The IUPAC name of ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate (CID 139249402) is ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate?
The canonical SMILES for ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)C(c1ccccc1)C1C(=O)N(Cc3ccccc3)C(=O)C1C2.
What is the InChIKey of ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate?
The InChIKey is WELVFMOGLPQULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-2-33-28(32)21-14-13-20-15-23-25(24(22(20)16-21)19-11-7-4-8-12-19)27(31)29(26(23)30)17-18-9-5-3-6-10-18/h3-14,16,23-25H,2,15,17H2,1H3.
What are the key properties of ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate?
ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate is sourced from PubChem (CID 139249402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).