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

C28H27NO3 — CID 139249391

IUPACethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccccc1)C1C(=O)N(c3ccc(C)cc3)CC1C2
InChIInChI=1S/C28H27NO3/c1-3-32-28(31)21-12-11-20-15-22-17-29(23-13-9-18(2)10-14-23)27(30)26(22)25(24(20)16-21)19-7-5-4-6-8-19/h4-14,16,22,25-26H,3,15,17H2,1-2H3
InChIKeyNIXDTKVOUVDDAK-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.14
Rot. Bonds4

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

ethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate (PubChem CID 139249391) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate
PubChem CID139249391
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Nameethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccccc1)C1C(=O)N(c3ccc(C)cc3)CC1C2
InChIInChI=1S/C28H27NO3/c1-3-32-28(31)21-12-11-20-15-22-17-29(23-13-9-18(2)10-14-23)27(30)26(22)25(24(20)16-21)19-7-5-4-6-8-19/h4-14,16,22,25-26H,3,15,17H2,1-2H3
InChIKeyNIXDTKVOUVDDAK-UHFFFAOYSA-N
XLogP5.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate (CID 139249391) is ethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-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(c3ccc(C)cc3)CC1C2.
What is the InChIKey of ethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate?
The InChIKey is NIXDTKVOUVDDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-3-32-28(31)21-12-11-20-15-22-17-29(23-13-9-18(2)10-14-23)27(30)26(22)25(24(20)16-21)19-7-5-4-6-8-19/h4-14,16,22,25-26H,3,15,17H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate?
ethyl 2-(4-methylphenyl)-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 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate is sourced from PubChem (CID 139249391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).