1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one

C17H21NO3 — CID 79109962

IUPAC1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C17H21NO3/c1-4-5-15(19)14-8-9-18(12-14)11-13-6-7-16(20-2)17(10-13)21-3/h6-10,12H,4-5,11H2,1-3H3
InChIKeyAUHRHRGVVAJKTN-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.54
Rot. Bonds7

About 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one

1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one (PubChem CID 79109962) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
PubChem CID79109962
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C17H21NO3/c1-4-5-15(19)14-8-9-18(12-14)11-13-6-7-16(20-2)17(10-13)21-3/h6-10,12H,4-5,11H2,1-3H3
InChIKeyAUHRHRGVVAJKTN-UHFFFAOYSA-N
XLogP3.54
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103442
1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
CID 79105455
1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098854
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 13147290
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79109088
5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile
CID 79107365
1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
CID 79107568
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]ethanone
CID 79107037
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
1-(3,4-dimethoxyphenyl)-4-(1-ethyl-6-methoxy-4-oxo-3-pyridinyl)butane-1,4-dione
CID 161126241
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
CID 83980733
1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103341

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one (CID 79109962) is 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one is CCCC(=O)c1ccn(Cc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one?
The InChIKey is AUHRHRGVVAJKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-5-15(19)14-8-9-18(12-14)11-13-6-7-16(20-2)17(10-13)21-3/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one?
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one has a molecular weight of 287.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 79109962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).