2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H21ClN2O6 — CID 2383061

IUPAC2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C
InChIInChI=1S/C19H21ClN2O6/c1-5-27-18(24)16-10(2)17(21-11(16)3)19(25)28-9-15(23)22-12-6-7-14(26-4)13(20)8-12/h6-8,21H,5,9H2,1-4H3,(H,22,23)
InChIKeyGUKKPAWUWKEBQA-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.27
Rot. Bonds7

About 2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2383061) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is 2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2383061
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Name2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C
InChIInChI=1S/C19H21ClN2O6/c1-5-27-18(24)16-10(2)17(21-11(16)3)19(25)28-9-15(23)22-12-6-7-14(26-4)13(20)8-12/h6-8,21H,5,9H2,1-4H3,(H,22,23)
InChIKeyGUKKPAWUWKEBQA-UHFFFAOYSA-N
XLogP3.27
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2383061) is 2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C.
What is the InChIKey of 2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is GUKKPAWUWKEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-5-27-18(24)16-10(2)17(21-11(16)3)19(25)28-9-15(23)22-12-6-7-14(26-4)13(20)8-12/h6-8,21H,5,9H2,1-4H3,(H,22,23).
What are the key properties of 2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 408.84 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2383061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).