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

C17H19NO5 — CID 135545596

IUPACethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(O)c(OCC)c2)N=C1C
InChIInChI=1S/C17H19NO5/c1-4-22-14-9-11(6-7-13(14)19)8-12-16(20)15(10(3)18-12)17(21)23-5-2/h6-9,19-20H,4-5H2,1-3H3
InChIKeyKTNAPNIHSJAMLX-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.98
Rot. Bonds5

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

ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (PubChem CID 135545596) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
PubChem CID135545596
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(O)c(OCC)c2)N=C1C
InChIInChI=1S/C17H19NO5/c1-4-22-14-9-11(6-7-13(14)19)8-12-16(20)15(10(3)18-12)17(21)23-5-2/h6-9,19-20H,4-5H2,1-3H3
InChIKeyKTNAPNIHSJAMLX-UHFFFAOYSA-N
XLogP2.98
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135516968
ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate
CID 135432692
ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 136750483
ethyl (5Z)-4-hydroxy-2-methyl-5-(pyridin-3-ylmethylidene)pyrrole-3-carboxylate
CID 135498075
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940127
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-(2-methylphenyl)iminothiophene-3-carboxylate
CID 135940237
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940351
ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135641280
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (CID 135545596) is ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(O)c(OCC)c2)N=C1C.
What is the InChIKey of ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The InChIKey is KTNAPNIHSJAMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-4-22-14-9-11(6-7-13(14)19)8-12-16(20)15(10(3)18-12)17(21)23-5-2/h6-9,19-20H,4-5H2,1-3H3.
What are the key properties of ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135545596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).