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

C20H20Cl2N2O6 — CID 2392023

IUPACethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C20H20Cl2N2O6/c1-4-29-20(28)17-10(2)18(24-11(17)3)15(25)9-30-16(26)8-23-19(27)13-6-5-12(21)7-14(13)22/h5-7,24H,4,8-9H2,1-3H3,(H,23,27)
InChIKeyLDQKAIHTOUMSNT-UHFFFAOYSA-N
MW455.29 g/mol
LogP3.27
Rot. Bonds8

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

ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2392023) has the molecular formula C20H20Cl2N2O6 and a molecular weight of 455.29 g/mol. Its IUPAC name is ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2392023
Molecular FormulaC20H20Cl2N2O6
Molecular Weight455.29 g/mol
Exact Mass454.07
IUPAC Nameethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C20H20Cl2N2O6/c1-4-29-20(28)17-10(2)18(24-11(17)3)15(25)9-30-16(26)8-23-19(27)13-6-5-12(21)7-14(13)22/h5-7,24H,4,8-9H2,1-3H3,(H,23,27)
InChIKeyLDQKAIHTOUMSNT-UHFFFAOYSA-N
XLogP3.27
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120202
ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2417851
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597684
ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2997869
ethyl 4-{[(4-chlorobenzyl)amino]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3245104
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4885331
methyl 5-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5906790
methyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5908361
methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 9114589
Ethyl 5-(2-{[(2-chlorophenyl)methyl]carbamoyl}ethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16030061
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597522
ethyl 5-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2109418

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2392023) is ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LDQKAIHTOUMSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O6/c1-4-29-20(28)17-10(2)18(24-11(17)3)15(25)9-30-16(26)8-23-19(27)13-6-5-12(21)7-14(13)22/h5-7,24H,4,8-9H2,1-3H3,(H,23,27).
What are the key properties of ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 455.29 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2392023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).