[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate

C24H25NO5 — CID 7846817

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C24H25NO5/c1-17-13-22(18(2)25(17)14-19-7-5-4-6-8-19)23(26)15-30-24(27)16-29-21-11-9-20(28-3)10-12-21/h4-13H,14-16H2,1-3H3
InChIKeyPRJMMFCSTBPNJT-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.97
Rot. Bonds9

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (PubChem CID 7846817) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
PubChem CID7846817
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C24H25NO5/c1-17-13-22(18(2)25(17)14-19-7-5-4-6-8-19)23(26)15-30-24(27)16-29-21-11-9-20(28-3)10-12-21/h4-13H,14-16H2,1-3H3
InChIKeyPRJMMFCSTBPNJT-UHFFFAOYSA-N
XLogP3.97
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854113
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590398
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenoxy)acetate
CID 7846678
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398
1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 7788187
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140490
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886046
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355281
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (CID 7846817) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is COc1ccc(OCC(=O)OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The InChIKey is PRJMMFCSTBPNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-17-13-22(18(2)25(17)14-19-7-5-4-6-8-19)23(26)15-30-24(27)16-29-21-11-9-20(28-3)10-12-21/h4-13H,14-16H2,1-3H3.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate has a molecular weight of 407.47 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is sourced from PubChem (CID 7846817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).