ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate

C25H28N2O5 — CID 4126003

IUPACethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2ccccc2OC)c1C
InChIInChI=1S/C25H28N2O5/c1-5-32-25(29)20-16-22(18-10-12-19(30-3)13-11-18)27(17(20)2)15-14-24(28)26-21-8-6-7-9-23(21)31-4/h6-13,16H,5,14-15H2,1-4H3,(H,26,28)
InChIKeyPETNCZQETLHZJD-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.69
Rot. Bonds9

About ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate

ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 4126003) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
PubChem CID4126003
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nameethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2ccccc2OC)c1C
InChIInChI=1S/C25H28N2O5/c1-5-32-25(29)20-16-22(18-10-12-19(30-3)13-11-18)27(17(20)2)15-14-24(28)26-21-8-6-7-9-23(21)31-4/h6-13,16H,5,14-15H2,1-4H3,(H,26,28)
InChIKeyPETNCZQETLHZJD-UHFFFAOYSA-N
XLogP4.69
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate (CID 4126003) is ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2ccccc2OC)c1C.
What is the InChIKey of ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is PETNCZQETLHZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-5-32-25(29)20-16-22(18-10-12-19(30-3)13-11-18)27(17(20)2)15-14-24(28)26-21-8-6-7-9-23(21)31-4/h6-13,16H,5,14-15H2,1-4H3,(H,26,28).
What are the key properties of ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-methoxyanilino)-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 4126003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).