ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H28N2O5 — CID 39285632

IUPACethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCCOc2cccc3c2OC(C)(C)C3)c1C
InChIInChI=1S/C22H28N2O5/c1-6-27-21(26)17-13(2)18(24-14(17)3)20(25)23-10-11-28-16-9-7-8-15-12-22(4,5)29-19(15)16/h7-9,24H,6,10-12H2,1-5H3,(H,23,25)
InChIKeySRKJGAAZYGKIDV-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.33
Rot. Bonds7

About ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 39285632) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID39285632
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nameethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCCOc2cccc3c2OC(C)(C)C3)c1C
InChIInChI=1S/C22H28N2O5/c1-6-27-21(26)17-13(2)18(24-14(17)3)20(25)23-10-11-28-16-9-7-8-15-12-22(4,5)29-19(15)16/h7-9,24H,6,10-12H2,1-5H3,(H,23,25)
InChIKeySRKJGAAZYGKIDV-UHFFFAOYSA-N
XLogP3.33
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8863733
ethyl 5-[2-(2-methoxyphenoxy)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9167483
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 39285294
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-N',N'-dipropylpentanediamide
CID 56540773
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide
CID 31825874
4-(acetamidomethyl)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]benzamide
CID 39284743
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(methoxymethyl)benzamide
CID 39283875
3-cyano-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]benzamide
CID 31825043
N-[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 55637212
ethyl 5-[4-(4-fluorophenoxy)butylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42572307
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-oxochromene-3-carboxamide
CID 39285808
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 31824874

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 39285632) is ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NCCOc2cccc3c2OC(C)(C)C3)c1C.
What is the InChIKey of ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SRKJGAAZYGKIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-6-27-21(26)17-13(2)18(24-14(17)3)20(25)23-10-11-28-16-9-7-8-15-12-22(4,5)29-19(15)16/h7-9,24H,6,10-12H2,1-5H3,(H,23,25).
What are the key properties of ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 39285632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).