4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one

C17H19NO3 — CID 60623475

IUPAC4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC(=O)c2cccn2C)cc1
InChIInChI=1S/C17H19NO3/c1-13(19)5-6-14-7-9-15(10-8-14)21-12-17(20)16-4-3-11-18(16)2/h3-4,7-11H,5-6,12H2,1-2H3
InChIKeyOUIGLANOBPHDEH-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.81
Rot. Bonds7

About 4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one

4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one (PubChem CID 60623475) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one
PubChem CID60623475
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC(=O)c2cccn2C)cc1
InChIInChI=1S/C17H19NO3/c1-13(19)5-6-14-7-9-15(10-8-14)21-12-17(20)16-4-3-11-18(16)2/h3-4,7-11H,5-6,12H2,1-2H3
InChIKeyOUIGLANOBPHDEH-UHFFFAOYSA-N
XLogP2.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
CID 31094678
1-(1-methylpyrrol-2-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624081
1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone
CID 31393044
2-(3,5-dimethoxyphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43411982
2-(3,4-dichlorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 60624435
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 60626481
2-(3-ethoxyphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 55060707
1-[4-(3-oxobutyl)phenoxy]pentan-2-one
CID 62042090
N-ethyl-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 24701129
1-(1-methylpyrrol-2-yl)-3-naphthalen-2-ylpropan-1-one
CID 163213484
1-[2-[4-(3-oxobutyl)phenoxy]ethyl]pyridin-2-one
CID 82898830

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one (CID 60623475) is 4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCC(=O)c2cccn2C)cc1.
What is the InChIKey of 4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one?
The InChIKey is OUIGLANOBPHDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-13(19)5-6-14-7-9-15(10-8-14)21-12-17(20)16-4-3-11-18(16)2/h3-4,7-11H,5-6,12H2,1-2H3.
What are the key properties of 4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one?
4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one has a molecular weight of 285.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one is sourced from PubChem (CID 60623475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).