2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone

C17H21NO2 — CID 60623581

IUPAC2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCc1ccc(C(C)C)cc1OCC(=O)c1ccn(C)c1
InChIInChI=1S/C17H21NO2/c1-12(2)14-6-5-13(3)17(9-14)20-11-16(19)15-7-8-18(4)10-15/h5-10,12H,11H2,1-4H3
InChIKeyNISKMMVCFNQOPC-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.72
Rot. Bonds5

About 2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone

2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone (PubChem CID 60623581) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone
PubChem CID60623581
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCc1ccc(C(C)C)cc1OCC(=O)c1ccn(C)c1
InChIInChI=1S/C17H21NO2/c1-12(2)14-6-5-13(3)17(9-14)20-11-16(19)15-7-8-18(4)10-15/h5-10,12H,11H2,1-4H3
InChIKeyNISKMMVCFNQOPC-UHFFFAOYSA-N
XLogP3.72
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 43413142
3,3-dimethyl-1-(2-methyl-5-propan-2-ylphenoxy)butan-2-one
CID 60623601
1-(2-fluorophenyl)-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 60623516
2-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 78906214
1-(5-ethylthiophen-2-yl)-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 63567064
2-(2-methylphenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43413186
2-(2,3-difluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 55144573
2-(2-methyl-5-propan-2-ylphenoxy)-N-(1-methylpyrrol-2-yl)sulfonylacetamide
CID 167806974
2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 114270934
2-(2-fluoro-3-methylphenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 107659414
2-(2-methoxyethoxy)-1-methyl-4-propan-2-ylbenzene
CID 112722468
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone (CID 60623581) is 2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone is Cc1ccc(C(C)C)cc1OCC(=O)c1ccn(C)c1.
What is the InChIKey of 2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is NISKMMVCFNQOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12(2)14-6-5-13(3)17(9-14)20-11-16(19)15-7-8-18(4)10-15/h5-10,12H,11H2,1-4H3.
What are the key properties of 2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 271.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 60623581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).