ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C24H26N2O5 — CID 4117687

IUPACethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C24H26N2O5/c1-5-31-24(28)19-14-20(17-9-7-6-8-10-17)26(16(19)2)15-23(27)25-18-11-12-21(29-3)22(13-18)30-4/h6-14H,5,15H2,1-4H3,(H,25,27)
InChIKeyOWNDFSOAXJIKNL-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.30
Rot. Bonds8

About ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 4117687) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID4117687
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nameethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C24H26N2O5/c1-5-31-24(28)19-14-20(17-9-7-6-8-10-17)26(16(19)2)15-23(27)25-18-11-12-21(29-3)22(13-18)30-4/h6-14H,5,15H2,1-4H3,(H,25,27)
InChIKeyOWNDFSOAXJIKNL-UHFFFAOYSA-N
XLogP4.30
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 4117687) is ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is OWNDFSOAXJIKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-5-31-24(28)19-14-20(17-9-7-6-8-10-17)26(16(19)2)15-23(27)25-18-11-12-21(29-3)22(13-18)30-4/h6-14H,5,15H2,1-4H3,(H,25,27).
What are the key properties of ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4117687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).