2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C31H39NO2 — CID 24867898

IUPAC2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCCCCCC/C=C/c1ccc(OC)c(C2C3C=CCC(C)C3C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C31H39NO2/c1-4-5-6-7-8-10-15-24-19-20-28(34-3)27(21-24)30-26-18-13-14-23(2)29(26)31(33)32(30)22-25-16-11-9-12-17-25/h9-13,15-21,23,26,29-30H,4-8,14,22H2,1-3H3/b15-10+
InChIKeyFZMDQOANFAKWNL-XNTDXEJSSA-N
MW457.66 g/mol
LogP7.59
Rot. Bonds10

About 2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 24867898) has the molecular formula C31H39NO2 and a molecular weight of 457.66 g/mol. Its IUPAC name is 2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID24867898
Molecular FormulaC31H39NO2
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC Name2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCCCCCC/C=C/c1ccc(OC)c(C2C3C=CCC(C)C3C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C31H39NO2/c1-4-5-6-7-8-10-15-24-19-20-28(34-3)27(21-24)30-26-18-13-14-23(2)29(26)31(33)32(30)22-25-16-11-9-12-17-25/h9-13,15-21,23,26,29-30H,4-8,14,22H2,1-3H3/b15-10+
InChIKeyFZMDQOANFAKWNL-XNTDXEJSSA-N
XLogP7.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 24867898) is 2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CCCCCC/C=C/c1ccc(OC)c(C2C3C=CCC(C)C3C(=O)N2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is FZMDQOANFAKWNL-XNTDXEJSSA-N. The full InChI is InChI=1S/C31H39NO2/c1-4-5-6-7-8-10-15-24-19-20-28(34-3)27(21-24)30-26-18-13-14-23(2)29(26)31(33)32(30)22-25-16-11-9-12-17-25/h9-13,15-21,23,26,29-30H,4-8,14,22H2,1-3H3/b15-10+.
What are the key properties of 2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 457.66 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 24867898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).