2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one

C32H31NO2 — CID 70329811

IUPAC2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one
SMILESCCCCc1ccc(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C32H31NO2/c1-2-3-12-25-19-21-27(22-20-25)24-35-32(28-15-8-5-9-16-28)30-18-11-10-17-29(30)31(34)33(32)23-26-13-6-4-7-14-26/h4-11,13-22H,2-3,12,23-24H2,1H3
InChIKeyYDLCWULAEQBLOK-UHFFFAOYSA-N
MW461.61 g/mol
LogP7.10
Rot. Bonds9

About 2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one

2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one (PubChem CID 70329811) has the molecular formula C32H31NO2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one
PubChem CID70329811
Molecular FormulaC32H31NO2
Molecular Weight461.61 g/mol
Exact Mass461.24
IUPAC Name2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one
SMILESCCCCc1ccc(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C32H31NO2/c1-2-3-12-25-19-21-27(22-20-25)24-35-32(28-15-8-5-9-16-28)30-18-11-10-17-29(30)31(34)33(32)23-26-13-6-4-7-14-26/h4-11,13-22H,2-3,12,23-24H2,1H3
InChIKeyYDLCWULAEQBLOK-UHFFFAOYSA-N
XLogP7.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one?
The IUPAC name of 2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one (CID 70329811) is 2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one.
What is the SMILES notation for 2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one?
The canonical SMILES for 2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one is CCCCc1ccc(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one?
The InChIKey is YDLCWULAEQBLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO2/c1-2-3-12-25-19-21-27(22-20-25)24-35-32(28-15-8-5-9-16-28)30-18-11-10-17-29(30)31(34)33(32)23-26-13-6-4-7-14-26/h4-11,13-22H,2-3,12,23-24H2,1H3.
What are the key properties of 2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one?
2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one has a molecular weight of 461.61 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one is sourced from PubChem (CID 70329811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).