2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone

C26H29NO4 — CID 18270260

IUPAC2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(-c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C26H29NO4/c1-16(2)20-7-10-22(11-8-20)27-17(3)13-23(18(27)4)24(29)15-31-25-12-9-21(19(5)28)14-26(25)30-6/h7-14,16H,15H2,1-6H3
InChIKeyMAYYXLNPVBXNDS-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.69
Rot. Bonds8

About 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone

2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone (PubChem CID 18270260) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
PubChem CID18270260
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(-c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C26H29NO4/c1-16(2)20-7-10-22(11-8-20)27-17(3)13-23(18(27)4)24(29)15-31-25-12-9-21(19(5)28)14-26(25)30-6/h7-14,16H,15H2,1-6H3
InChIKeyMAYYXLNPVBXNDS-UHFFFAOYSA-N
XLogP5.69
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone
CID 55325776
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
2-(2,3-dimethoxyphenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110656344
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
methyl 4-[3-[2-(2-fluorophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7892038
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 2475379
2-[4-acetyl-2-(methoxymethyl)phenoxy]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4782450
2-(4-acetyl-2-methoxyphenoxy)-1-phenylethanone
CID 60627046
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7261664

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone (CID 18270260) is 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone is COc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(-c2ccc(C(C)C)cc2)c1C.
What is the InChIKey of 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is MAYYXLNPVBXNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-16(2)20-7-10-22(11-8-20)27-17(3)13-23(18(27)4)24(29)15-31-25-12-9-21(19(5)28)14-26(25)30-6/h7-14,16H,15H2,1-6H3.
What are the key properties of 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone?
2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 419.52 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 18270260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).