ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate

C28H27NO3 — CID 139249397

IUPACethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccccc1)C1C(=O)N(Cc3ccccc3)CC1C2
InChIInChI=1S/C28H27NO3/c1-2-32-28(31)22-14-13-21-15-23-18-29(17-19-9-5-3-6-10-19)27(30)26(23)25(24(21)16-22)20-11-7-4-8-12-20/h3-14,16,23,25-26H,2,15,17-18H2,1H3
InChIKeyWJLHZNFMPAPESG-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.83
Rot. Bonds5

About ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate

ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate (PubChem CID 139249397) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate
PubChem CID139249397
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Nameethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccccc1)C1C(=O)N(Cc3ccccc3)CC1C2
InChIInChI=1S/C28H27NO3/c1-2-32-28(31)22-14-13-21-15-23-18-29(17-19-9-5-3-6-10-19)27(30)26(23)25(24(21)16-22)20-11-7-4-8-12-20/h3-14,16,23,25-26H,2,15,17-18H2,1H3
InChIKeyWJLHZNFMPAPESG-UHFFFAOYSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[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
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
Ethyl-{1-[(3S,4S)-1-(naphthalene-1-carbonyl)-4-phenyl-pyrrolidin-3-ylmethyl]-piperidin-4-yl}-carbamic acid benzyl ester
CID 44325542
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
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
Methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate
CID 127035947
ethyl 4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylate
CID 5260631
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzoate
CID 711247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate?
The IUPAC name of ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate (CID 139249397) is ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate?
The canonical SMILES for ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)C(c1ccccc1)C1C(=O)N(Cc3ccccc3)CC1C2.
What is the InChIKey of ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate?
The InChIKey is WJLHZNFMPAPESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-2-32-28(31)22-14-13-21-15-23-18-29(17-19-9-5-3-6-10-19)27(30)26(23)25(24(21)16-22)20-11-7-4-8-12-20/h3-14,16,23,25-26H,2,15,17-18H2,1H3.
What are the key properties of ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate?
ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate is sourced from PubChem (CID 139249397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).