1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone

C27H25NO2 — CID 53493547

IUPAC1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
SMILESCOc1ccccc1-c1cccc(-c2cn(Cc3ccccc3)c(C)c2C(C)=O)c1
InChIInChI=1S/C27H25NO2/c1-19-27(20(2)29)25(18-28(19)17-21-10-5-4-6-11-21)23-13-9-12-22(16-23)24-14-7-8-15-26(24)30-3/h4-16,18H,17H2,1-3H3
InChIKeyCADPYNUIILZHHH-UHFFFAOYSA-N
MW395.50 g/mol
LogP6.39
Rot. Bonds6

About 1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone

1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone (PubChem CID 53493547) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
PubChem CID53493547
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
SMILESCOc1ccccc1-c1cccc(-c2cn(Cc3ccccc3)c(C)c2C(C)=O)c1
InChIInChI=1S/C27H25NO2/c1-19-27(20(2)29)25(18-28(19)17-21-10-5-4-6-11-21)23-13-9-12-22(16-23)24-14-7-8-15-26(24)30-3/h4-16,18H,17H2,1-3H3
InChIKeyCADPYNUIILZHHH-UHFFFAOYSA-N
XLogP6.39
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone (CID 53493547) is 1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone is COc1ccccc1-c1cccc(-c2cn(Cc3ccccc3)c(C)c2C(C)=O)c1.
What is the InChIKey of 1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone?
The InChIKey is CADPYNUIILZHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-19-27(20(2)29)25(18-28(19)17-21-10-5-4-6-11-21)23-13-9-12-22(16-23)24-14-7-8-15-26(24)30-3/h4-16,18H,17H2,1-3H3.
What are the key properties of 1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone?
1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone has a molecular weight of 395.50 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 53493547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).