2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone

C15H15NO3 — CID 60626481

IUPAC2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCC(=O)c1cccc(OCC(=O)c2cccn2C)c1
InChIInChI=1S/C15H15NO3/c1-11(17)12-5-3-6-13(9-12)19-10-15(18)14-7-4-8-16(14)2/h3-9H,10H2,1-2H3
InChIKeyMQUPGKSQBSJAGW-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.49
Rot. Bonds5

About 2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone

2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 60626481) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID60626481
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCC(=O)c1cccc(OCC(=O)c2cccn2C)c1
InChIInChI=1S/C15H15NO3/c1-11(17)12-5-3-6-13(9-12)19-10-15(18)14-7-4-8-16(14)2/h3-9H,10H2,1-2H3
InChIKeyMQUPGKSQBSJAGW-UHFFFAOYSA-N
XLogP2.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethoxyphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 55060707
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-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
CID 31094678
4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one
CID 60623475
1-(1-methylpyrrol-2-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624081
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
2-(3-acetylphenoxy)-1-cyclohexylethanone
CID 115582273
2-(2,4-dimethylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43411926
5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
CID 80602654
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone (CID 60626481) is 2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone is CC(=O)c1cccc(OCC(=O)c2cccn2C)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is MQUPGKSQBSJAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-11(17)12-5-3-6-13(9-12)19-10-15(18)14-7-4-8-16(14)2/h3-9H,10H2,1-2H3.
What are the key properties of 2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 257.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 60626481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).