ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate

C18H19NO6 — CID 135432692

IUPACethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)OC)cc2)N=C1C
InChIInChI=1S/C18H19NO6/c1-4-24-18(22)16-11(2)19-14(17(16)21)9-12-5-7-13(8-6-12)25-10-15(20)23-3/h5-9,21H,4,10H2,1-3H3/b14-9+
InChIKeyXJMZTIJQBQQETF-NTEUORMPSA-N
MW345.35 g/mol
LogP2.43
Rot. Bonds6

About ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate

ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate (PubChem CID 135432692) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate
PubChem CID135432692
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)OC)cc2)N=C1C
InChIInChI=1S/C18H19NO6/c1-4-24-18(22)16-11(2)19-14(17(16)21)9-12-5-7-13(8-6-12)25-10-15(20)23-3/h5-9,21H,4,10H2,1-3H3/b14-9+
InChIKeyXJMZTIJQBQQETF-NTEUORMPSA-N
XLogP2.43
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135516968
methyl 4-hydroxy-2-methyl-5-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 135449734
ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135545596
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 136682667
ethyl (5Z)-4-hydroxy-2-methyl-5-(pyridin-3-ylmethylidene)pyrrole-3-carboxylate
CID 135498075
methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate
CID 135522568
ethyl 2-[4-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 6380447
ethyl (5E)-5-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 136750483
ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135464977
ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11836941
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate (CID 135432692) is ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)OC)cc2)N=C1C.
What is the InChIKey of ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate?
The InChIKey is XJMZTIJQBQQETF-NTEUORMPSA-N. The full InChI is InChI=1S/C18H19NO6/c1-4-24-18(22)16-11(2)19-14(17(16)21)9-12-5-7-13(8-6-12)25-10-15(20)23-3/h5-9,21H,4,10H2,1-3H3/b14-9+.
What are the key properties of ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate?
ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135432692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).