1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone

C20H27NO3 — CID 78880776

IUPAC1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2ccccc2CO)c(C)n1CCC(C)C
InChIInChI=1S/C20H27NO3/c1-14(2)9-10-21-15(3)11-18(16(21)4)19(23)13-24-20-8-6-5-7-17(20)12-22/h5-8,11,14,22H,9-10,12-13H2,1-4H3
InChIKeyOWJZUPFPHPQKGY-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.91
Rot. Bonds8

About 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone

1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone (PubChem CID 78880776) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
PubChem CID78880776
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2ccccc2CO)c(C)n1CCC(C)C
InChIInChI=1S/C20H27NO3/c1-14(2)9-10-21-15(3)11-18(16(21)4)19(23)13-24-20-8-6-5-7-17(20)12-22/h5-8,11,14,22H,9-10,12-13H2,1-4H3
InChIKeyOWJZUPFPHPQKGY-UHFFFAOYSA-N
XLogP3.91
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 110891953
2-[2-(hydroxymethyl)phenoxy]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 78880777
2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone
CID 55325776
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 40633281
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
CID 52688678
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4839540
2-[2-(hydroxymethyl)phenoxy]-1-(2-methylphenyl)ethanone
CID 63654140
3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one
CID 116791144
2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 4791820
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-ethylphenoxy)ethanone
CID 110656179
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909308

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone (CID 78880776) is 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone is Cc1cc(C(=O)COc2ccccc2CO)c(C)n1CCC(C)C.
What is the InChIKey of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone?
The InChIKey is OWJZUPFPHPQKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-14(2)9-10-21-15(3)11-18(16(21)4)19(23)13-24-20-8-6-5-7-17(20)12-22/h5-8,11,14,22H,9-10,12-13H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone?
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone has a molecular weight of 329.44 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone is sourced from PubChem (CID 78880776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).