ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate

C24H26N2O4 — CID 7202178

IUPACethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate
SMILESCCOC(=O)CO/N=C(\C)c1cc(-c2ccc(OC)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C24H26N2O4/c1-5-29-24(27)16-30-25-17(2)22-15-23(19-11-13-21(28-4)14-12-19)26(18(22)3)20-9-7-6-8-10-20/h6-15H,5,16H2,1-4H3/b25-17+
InChIKeyIQKNRVPUZRUBRB-KOEQRZSOSA-N
MW406.48 g/mol
LogP4.77
Rot. Bonds8

About ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate

ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate (PubChem CID 7202178) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate
PubChem CID7202178
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate
SMILESCCOC(=O)CO/N=C(\C)c1cc(-c2ccc(OC)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C24H26N2O4/c1-5-29-24(27)16-30-25-17(2)22-15-23(19-11-13-21(28-4)14-12-19)26(18(22)3)20-9-7-6-8-10-20/h6-15H,5,16H2,1-4H3/b25-17+
InChIKeyIQKNRVPUZRUBRB-KOEQRZSOSA-N
XLogP4.77
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate?
The IUPAC name of ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate (CID 7202178) is ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate.
What is the SMILES notation for ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate?
The canonical SMILES for ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate is CCOC(=O)CO/N=C(\C)c1cc(-c2ccc(OC)cc2)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate?
The InChIKey is IQKNRVPUZRUBRB-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-29-24(27)16-30-25-17(2)22-15-23(19-11-13-21(28-4)14-12-19)26(18(22)3)20-9-7-6-8-10-20/h6-15H,5,16H2,1-4H3/b25-17+.
What are the key properties of ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate?
ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate has a molecular weight of 406.48 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate is sourced from PubChem (CID 7202178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).