ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H23NO7 — CID 7807130

IUPACethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)Cc2coc3cc(O)ccc23)c1C
InChIInChI=1S/C22H23NO7/c1-5-28-22(27)19-11(2)20(23-12(19)3)21(26)13(4)30-18(25)8-14-10-29-17-9-15(24)6-7-16(14)17/h6-7,9-10,13,23-24H,5,8H2,1-4H3/t13-/m0/s1
InChIKeyRCAIUFZJSCZFRO-ZDUSSCGKSA-N
MW413.43 g/mol
LogP3.62
Rot. Bonds7

About ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7807130) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7807130
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Nameethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)Cc2coc3cc(O)ccc23)c1C
InChIInChI=1S/C22H23NO7/c1-5-28-22(27)19-11(2)20(23-12(19)3)21(26)13(4)30-18(25)8-14-10-29-17-9-15(24)6-7-16(14)17/h6-7,9-10,13,23-24H,5,8H2,1-4H3/t13-/m0/s1
InChIKeyRCAIUFZJSCZFRO-ZDUSSCGKSA-N
XLogP3.62
TPSA118.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415026
ethyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8632950
ethyl 5-[(2S)-2-(2-ethoxyacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8709508
ethyl 2,4-dimethyl-5-[2-(3-methylfuran-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 18099065
ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938
ethyl 5-[(2R)-2-[2-(2-methoxyphenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40578765
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7633047
ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7221778
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
ethyl 2,4-dimethyl-5-[(2R)-2-(2,4,5-trimethylfuran-3-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 40730605
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7351496

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7807130) is ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)Cc2coc3cc(O)ccc23)c1C.
What is the InChIKey of ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is RCAIUFZJSCZFRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23NO7/c1-5-28-22(27)19-11(2)20(23-12(19)3)21(26)13(4)30-18(25)8-14-10-29-17-9-15(24)6-7-16(14)17/h6-7,9-10,13,23-24H,5,8H2,1-4H3/t13-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7807130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).