[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

C25H25NO5 — CID 7771188

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2OCc2cccc(C)c2)c1C
InChIInChI=1S/C25H25NO5/c1-15-8-7-9-19(12-15)13-30-22-11-6-5-10-20(22)25(29)31-14-21(28)24-16(2)23(18(4)27)17(3)26-24/h5-12,26H,13-14H2,1-4H3
InChIKeyODTDUSBAEPWECV-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.76
Rot. Bonds8

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (PubChem CID 7771188) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
PubChem CID7771188
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2OCc2cccc(C)c2)c1C
InChIInChI=1S/C25H25NO5/c1-15-8-7-9-19(12-15)13-30-22-11-6-5-10-20(22)25(29)31-14-21(28)24-16(2)23(18(4)27)17(3)26-24/h5-12,26H,13-14H2,1-4H3
InChIKeyODTDUSBAEPWECV-UHFFFAOYSA-N
XLogP4.76
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771214
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16514869
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926860
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564204
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4008225
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399166
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399136
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 2500439
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593200
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 3912958
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193619
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (CID 7771188) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2OCc2cccc(C)c2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The InChIKey is ODTDUSBAEPWECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-15-8-7-9-19(12-15)13-30-22-11-6-5-10-20(22)25(29)31-14-21(28)24-16(2)23(18(4)27)17(3)26-24/h5-12,26H,13-14H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate has a molecular weight of 419.48 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 7771188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).