[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate

C21H21NO4 — CID 2659395

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C
InChIInChI=1S/C21H21NO4/c1-14-7-4-5-9-18(14)21(24)26-13-20(23)19-11-15(2)22(16(19)3)12-17-8-6-10-25-17/h4-11H,12-13H2,1-3H3
InChIKeyZSZXEDBDVADKSP-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.09
Rot. Bonds6

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate (PubChem CID 2659395) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate
PubChem CID2659395
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C
InChIInChI=1S/C21H21NO4/c1-14-7-4-5-9-18(14)21(24)26-13-20(23)19-11-15(2)22(16(19)3)12-17-8-6-10-25-17/h4-11H,12-13H2,1-3H3
InChIKeyZSZXEDBDVADKSP-UHFFFAOYSA-N
XLogP4.09
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-ethoxy-1-(furan-2-ylmethyl)-2-methyl-1H-indol-3-yl]ethanone
CID 931244
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2403508
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate
CID 3569398
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4393712
8-Ethoxy-2-furan-2-ylmethyl-1,3-dimethyl-2H-cyclohepta[c]pyrrol-4-one
CID 672059
ethyl 1-(2-furylmethyl)-5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 804969
1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone
CID 2313814
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2414080
[3-(Furan-2-carbonyl)-indol-1-yl]-acetic acid ethyl ester
CID 646103
[3-(Furan-2-carbonyl)-indol-1-yl]-acetic acid methyl ester
CID 653266
3-[1-(2-Furanylmethyl)-5-phenyl-2-pyrrolyl]propanoic acid
CID 655989

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate (CID 2659395) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate is Cc1ccccc1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate?
The InChIKey is ZSZXEDBDVADKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-7-4-5-9-18(14)21(24)26-13-20(23)19-11-15(2)22(16(19)3)12-17-8-6-10-25-17/h4-11H,12-13H2,1-3H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate has a molecular weight of 351.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate is sourced from PubChem (CID 2659395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).