2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one

C29H29NO2 — CID 24867899

IUPAC2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
SMILESCOc1ccc(-c2ccccc2C2C3C=CCCC3(C)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H29NO2/c1-29-19-9-8-14-26(29)27(30(28(29)31)20-21-10-4-3-5-11-21)25-13-7-6-12-24(25)22-15-17-23(32-2)18-16-22/h3-8,10-18,26-27H,9,19-20H2,1-2H3
InChIKeyHSBMVFCIUCQNEN-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.42
Rot. Bonds5

About 2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one

2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one (PubChem CID 24867899) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
PubChem CID24867899
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Name2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
SMILESCOc1ccc(-c2ccccc2C2C3C=CCCC3(C)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H29NO2/c1-29-19-9-8-14-26(29)27(30(28(29)31)20-21-10-4-3-5-11-21)25-13-7-6-12-24(25)22-15-17-23(32-2)18-16-22/h3-8,10-18,26-27H,9,19-20H2,1-2H3
InChIKeyHSBMVFCIUCQNEN-UHFFFAOYSA-N
XLogP6.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one?
The IUPAC name of 2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one (CID 24867899) is 2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one.
What is the SMILES notation for 2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one?
The canonical SMILES for 2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one is COc1ccc(-c2ccccc2C2C3C=CCCC3(C)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one?
The InChIKey is HSBMVFCIUCQNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2/c1-29-19-9-8-14-26(29)27(30(28(29)31)20-21-10-4-3-5-11-21)25-13-7-6-12-24(25)22-15-17-23(32-2)18-16-22/h3-8,10-18,26-27H,9,19-20H2,1-2H3.
What are the key properties of 2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one?
2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one has a molecular weight of 423.56 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one is sourced from PubChem (CID 24867899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).