ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H22FNO6 — CID 8667116

IUPACethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccc(OC)c(F)c2)c1C
InChIInChI=1S/C20H22FNO6/c1-5-27-20(25)18-11(2)19(22-12(18)3)15(23)10-28-17(24)9-13-6-7-16(26-4)14(21)8-13/h6-8,22H,5,9-10H2,1-4H3
InChIKeyFUBBXXLXCVECJJ-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.92
Rot. Bonds8

About ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8667116) has the molecular formula C20H22FNO6 and a molecular weight of 391.40 g/mol. Its IUPAC name is ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8667116
Molecular FormulaC20H22FNO6
Molecular Weight391.40 g/mol
Exact Mass391.14
IUPAC Nameethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccc(OC)c(F)c2)c1C
InChIInChI=1S/C20H22FNO6/c1-5-27-20(25)18-11(2)19(22-12(18)3)15(23)10-28-17(24)9-13-6-7-16(26-4)14(21)8-13/h6-8,22H,5,9-10H2,1-4H3
InChIKeyFUBBXXLXCVECJJ-UHFFFAOYSA-N
XLogP2.92
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8534367
ethyl 5-[2-[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3619176
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667364
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8982252
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5158622
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35726512
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 18193527
ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7916284
4-O-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638962
ethyl 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8667374

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8667116) is ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccc(OC)c(F)c2)c1C.
What is the InChIKey of ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FUBBXXLXCVECJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO6/c1-5-27-20(25)18-11(2)19(22-12(18)3)15(23)10-28-17(24)9-13-6-7-16(26-4)14(21)8-13/h6-8,22H,5,9-10H2,1-4H3.
What are the key properties of ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8667116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).