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

C15H15NO5 — CID 135437894

IUPACmethyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(O)c(OC)c2)N=C1C
InChIInChI=1S/C15H15NO5/c1-8-13(15(19)21-3)14(18)10(16-8)6-9-4-5-11(17)12(7-9)20-2/h4-7,17-18H,1-3H3/b10-6+
InChIKeyLRXNWQQHRQQOGT-UXBLZVDNSA-N
MW289.29 g/mol
LogP2.20
Rot. Bonds3

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

methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate (PubChem CID 135437894) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate
PubChem CID135437894
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(O)c(OC)c2)N=C1C
InChIInChI=1S/C15H15NO5/c1-8-13(15(19)21-3)14(18)10(16-8)6-9-4-5-11(17)12(7-9)20-2/h4-7,17-18H,1-3H3/b10-6+
InChIKeyLRXNWQQHRQQOGT-UXBLZVDNSA-N
XLogP2.20
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate (CID 135437894) is methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccc(O)c(OC)c2)N=C1C.
What is the InChIKey of methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate?
The InChIKey is LRXNWQQHRQQOGT-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H15NO5/c1-8-13(15(19)21-3)14(18)10(16-8)6-9-4-5-11(17)12(7-9)20-2/h4-7,17-18H,1-3H3/b10-6+.
What are the key properties of methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate?
methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135437894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).