methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate

C16H17NO5 — CID 135446825

IUPACmethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCCOc1cc(/C=C2/N=C(C)C(C(=O)OC)=C2O)ccc1O
InChIInChI=1S/C16H17NO5/c1-4-22-13-8-10(5-6-12(13)18)7-11-15(19)14(9(2)17-11)16(20)21-3/h5-8,18-19H,4H2,1-3H3/b11-7+
InChIKeyGINURDVDYLSAAK-YRNVUSSQSA-N
MW303.31 g/mol
LogP2.59
Rot. Bonds4

About methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate

methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (PubChem CID 135446825) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
PubChem CID135446825
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namemethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCCOc1cc(/C=C2/N=C(C)C(C(=O)OC)=C2O)ccc1O
InChIInChI=1S/C16H17NO5/c1-4-22-13-8-10(5-6-12(13)18)7-11-15(19)14(9(2)17-11)16(20)21-3/h5-8,18-19H,4H2,1-3H3/b11-7+
InChIKeyGINURDVDYLSAAK-YRNVUSSQSA-N
XLogP2.59
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (CID 135446825) is methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is CCOc1cc(/C=C2/N=C(C)C(C(=O)OC)=C2O)ccc1O.
What is the InChIKey of methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The InChIKey is GINURDVDYLSAAK-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H17NO5/c1-4-22-13-8-10(5-6-12(13)18)7-11-15(19)14(9(2)17-11)16(20)21-3/h5-8,18-19H,4H2,1-3H3/b11-7+.
What are the key properties of methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135446825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).