1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C20H25NO3 — CID 2405889

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)ccc2C(C)C)c1C
InChIInChI=1S/C20H25NO3/c1-11(2)16-8-7-12(3)9-18(16)24-10-17(23)20-13(4)19(15(6)22)14(5)21-20/h7-9,11,21H,10H2,1-6H3
InChIKeyYUGQMZZJUOGVLC-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.53
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 2405889) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID2405889
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)ccc2C(C)C)c1C
InChIInChI=1S/C20H25NO3/c1-11(2)16-8-7-12(3)9-18(16)24-10-17(23)20-13(4)19(15(6)22)14(5)21-20/h7-9,11,21H,10H2,1-6H3
InChIKeyYUGQMZZJUOGVLC-UHFFFAOYSA-N
XLogP4.53
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone with MolForge

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Related Compounds

4-acetyl-N-(4-ethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866998
4-acetyl-N-(2-methoxybenzyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867006
2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2429118
methyl 6-(3-methoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 2964931
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 16301818
US9776990, Example 2
CID 71811973
ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2126621
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2429297
7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 2445409
ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2470803
2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2548612
4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2553947

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 2405889) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is CC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)ccc2C(C)C)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is YUGQMZZJUOGVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-11(2)16-8-7-12(3)9-18(16)24-10-17(23)20-13(4)19(15(6)22)14(5)21-20/h7-9,11,21H,10H2,1-6H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 327.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 2405889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).