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

C27H25NO2 — CID 53493548

IUPAC1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
SMILESCOc1cccc(-c2cccc(-c3cn(Cc4ccccc4)c(C)c3C(C)=O)c2)c1
InChIInChI=1S/C27H25NO2/c1-19-27(20(2)29)26(18-28(19)17-21-9-5-4-6-10-21)24-13-7-11-22(15-24)23-12-8-14-25(16-23)30-3/h4-16,18H,17H2,1-3H3
InChIKeyYXVXJSWHUCYEHP-UHFFFAOYSA-N
MW395.50 g/mol
LogP6.39
Rot. Bonds6

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

1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone (PubChem CID 53493548) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
PubChem CID53493548
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
SMILESCOc1cccc(-c2cccc(-c3cn(Cc4ccccc4)c(C)c3C(C)=O)c2)c1
InChIInChI=1S/C27H25NO2/c1-19-27(20(2)29)26(18-28(19)17-21-9-5-4-6-10-21)24-13-7-11-22(15-24)23-12-8-14-25(16-23)30-3/h4-16,18H,17H2,1-3H3
InChIKeyYXVXJSWHUCYEHP-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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Related Compounds

1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
CID 53493547
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556
2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 22718420
1-[1-(4-methoxyphenyl)-2-methyl-4-phenylpyrrol-3-yl]ethanone
CID 45142068
1-[2-fluoro-6-(3-methoxyphenyl)phenyl]ethanone
CID 175686725
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604202
1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone
CID 45142314
methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate
CID 45139279
1-benzyl-3-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 51188630
1-benzyl-3-(3,5-dimethoxyphenyl)indole
CID 66552988
1-benzyl-3-[(3-methoxyphenyl)methyl]-4-methyl-2H-imidazole
CID 174611565
1-[1-(3-methoxyphenyl)indolizin-3-yl]ethanone
CID 127026628

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone (CID 53493548) is 1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone is COc1cccc(-c2cccc(-c3cn(Cc4ccccc4)c(C)c3C(C)=O)c2)c1.
What is the InChIKey of 1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone?
The InChIKey is YXVXJSWHUCYEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-19-27(20(2)29)26(18-28(19)17-21-9-5-4-6-10-21)24-13-7-11-22(15-24)23-12-8-14-25(16-23)30-3/h4-16,18H,17H2,1-3H3.
What are the key properties of 1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone?
1-[1-benzyl-4-[3-(3-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-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 53493548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).