ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H21Cl2NO6 — CID 40785698

IUPACethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C20H21Cl2NO6/c1-5-27-20(26)17-10(2)18(23-11(17)3)15(24)9-28-19(25)12(4)29-16-7-6-13(21)8-14(16)22/h6-8,12,23H,5,9H2,1-4H3/t12-/m0/s1
InChIKeyAPGDEZKXZVBWLL-LBPRGKRZSA-N
MW442.30 g/mol
LogP4.31
Rot. Bonds8

About ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 40785698) has the molecular formula C20H21Cl2NO6 and a molecular weight of 442.30 g/mol. Its IUPAC name is ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID40785698
Molecular FormulaC20H21Cl2NO6
Molecular Weight442.30 g/mol
Exact Mass441.07
IUPAC Nameethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C20H21Cl2NO6/c1-5-27-20(26)17-10(2)18(23-11(17)3)15(24)9-28-19(25)12(4)29-16-7-6-13(21)8-14(16)22/h6-8,12,23H,5,9H2,1-4H3/t12-/m0/s1
InChIKeyAPGDEZKXZVBWLL-LBPRGKRZSA-N
XLogP4.31
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2R)-2-(2,5-dichlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7185298
ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7916284
ethyl 5-[(2S)-2-(2-chlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7816032
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
phenacyl (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 1336816
ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524579
ethyl 5-[2-(3,5-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7467087
[2-(methylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862401
ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40564817
diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2787716
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 40785698) is ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is APGDEZKXZVBWLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21Cl2NO6/c1-5-27-20(26)17-10(2)18(23-11(17)3)15(24)9-28-19(25)12(4)29-16-7-6-13(21)8-14(16)22/h6-8,12,23H,5,9H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 442.30 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 40785698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).