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

C15H14BrNO4 — CID 135589368

IUPACmethyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cc(Br)ccc2OC)N=C1C
InChIInChI=1S/C15H14BrNO4/c1-8-13(15(19)21-3)14(18)11(17-8)7-9-6-10(16)4-5-12(9)20-2/h4-7,18H,1-3H3/b11-7+
InChIKeyKUXGMOSAXBTYEU-YRNVUSSQSA-N
MW352.18 g/mol
LogP3.26
Rot. Bonds3

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

methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (PubChem CID 135589368) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
PubChem CID135589368
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Namemethyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cc(Br)ccc2OC)N=C1C
InChIInChI=1S/C15H14BrNO4/c1-8-13(15(19)21-3)14(18)11(17-8)7-9-6-10(16)4-5-12(9)20-2/h4-7,18H,1-3H3/b11-7+
InChIKeyKUXGMOSAXBTYEU-YRNVUSSQSA-N
XLogP3.26
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135544687
methyl (5Z)-5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135708694
methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5442787
ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
CID 135497771
methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135408399
methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 135438752
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373267
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 21369790
4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 4648214
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6515517
ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135545596
[(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate
CID 4071828

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (CID 135589368) is methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2cc(Br)ccc2OC)N=C1C.
What is the InChIKey of methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The InChIKey is KUXGMOSAXBTYEU-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-8-13(15(19)21-3)14(18)11(17-8)7-9-6-10(16)4-5-12(9)20-2/h4-7,18H,1-3H3/b11-7+.
What are the key properties of methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135589368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).