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

C24H30N2O8 — CID 41414803

IUPACethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CNC(=O)c2ccc(OCC)c(OCC)c2)c1C
InChIInChI=1S/C24H30N2O8/c1-6-31-18-10-9-16(11-19(18)32-7-2)23(29)25-12-20(28)34-13-17(27)21-14(4)22(26-15(21)5)24(30)33-8-3/h9-11,26H,6-8,12-13H2,1-5H3,(H,25,29)
InChIKeyGXIJHIZVFIXCIC-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.76
Rot. Bonds12

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

ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 41414803) has the molecular formula C24H30N2O8 and a molecular weight of 474.51 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID41414803
Molecular FormulaC24H30N2O8
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Nameethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CNC(=O)c2ccc(OCC)c(OCC)c2)c1C
InChIInChI=1S/C24H30N2O8/c1-6-31-18-10-9-16(11-19(18)32-7-2)23(29)25-12-20(28)34-13-17(27)21-14(4)22(26-15(21)5)24(30)33-8-3/h9-11,26H,6-8,12-13H2,1-5H3,(H,25,29)
InChIKeyGXIJHIZVFIXCIC-UHFFFAOYSA-N
XLogP2.76
TPSA133.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41448128
ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55318842
ethyl 2-[(3-ethoxy-4-methoxybenzoyl)amino]acetate
CID 47257630
ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 31658940
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881895
ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate
CID 16596078
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 4843185
ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7903289
2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2633470
ethyl 3,5-dimethyl-4-[2-(4-methyl-3-sulfamoylbenzoyl)oxyacetyl]-1H-pyrrole-2-carboxylate
CID 42146532
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885033
2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 42965613

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 41414803) is ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CNC(=O)c2ccc(OCC)c(OCC)c2)c1C.
What is the InChIKey of ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is GXIJHIZVFIXCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O8/c1-6-31-18-10-9-16(11-19(18)32-7-2)23(29)25-12-20(28)34-13-17(27)21-14(4)22(26-15(21)5)24(30)33-8-3/h9-11,26H,6-8,12-13H2,1-5H3,(H,25,29).
What are the key properties of ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 2.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 41414803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).