2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C14H21NO3 — CID 61288603

IUPAC2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)COC2CCOCC2)c(C)n1C
InChIInChI=1S/C14H21NO3/c1-10-8-13(11(2)15(10)3)14(16)9-18-12-4-6-17-7-5-12/h8,12H,4-7,9H2,1-3H3
InChIKeyJKIJNDFSIFFPJP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.02
Rot. Bonds4

About 2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 61288603) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID61288603
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)COC2CCOCC2)c(C)n1C
InChIInChI=1S/C14H21NO3/c1-10-8-13(11(2)15(10)3)14(16)9-18-12-4-6-17-7-5-12/h8,12H,4-7,9H2,1-3H3
InChIKeyJKIJNDFSIFFPJP-UHFFFAOYSA-N
XLogP2.02
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43800299
2-methoxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43799554
2-cyclopentyloxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43799424
2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 114341619
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
2-[3-(2-methoxyethoxy)propoxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 103403801
N-[(3S,4R)-3-methoxyoxan-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide
CID 91780552
2-(3-methoxypiperidin-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 113231238
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 102722501
2-(3,5-dichlorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60623947
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 3267336
2-[methyl(oxolan-2-ylmethyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 61432107

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 61288603) is 2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)COC2CCOCC2)c(C)n1C.
What is the InChIKey of 2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is JKIJNDFSIFFPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-8-13(11(2)15(10)3)14(16)9-18-12-4-6-17-7-5-12/h8,12H,4-7,9H2,1-3H3.
What are the key properties of 2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 251.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 61288603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).