methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate

C14H13NO4 — CID 12619210

IUPACmethyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(OC)/C(=C\c2ccccc2)NC1=O
InChIInChI=1S/C14H13NO4/c1-18-12-10(8-9-6-4-3-5-7-9)15-13(16)11(12)14(17)19-2/h3-8H,1-2H3,(H,15,16)/b10-8+
InChIKeyQMKDALKCLJNMKN-CSKARUKUSA-N
MW259.26 g/mol
LogP1.23
Rot. Bonds3

About methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate

methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate (PubChem CID 12619210) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate
PubChem CID12619210
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(OC)/C(=C\c2ccccc2)NC1=O
InChIInChI=1S/C14H13NO4/c1-18-12-10(8-9-6-4-3-5-7-9)15-13(16)11(12)14(17)19-2/h3-8H,1-2H3,(H,15,16)/b10-8+
InChIKeyQMKDALKCLJNMKN-CSKARUKUSA-N
XLogP1.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (5Z)-5-benzylidene-2-benzylimino-4-methoxypyrrole-3-carboxylate
CID 135746766
methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate
CID 136698334
methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate
CID 135746767
dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate
CID 10982356
methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 715828
(5E)-5-benzylideneimidazolidine-2,4-dione;ethane
CID 91247316
2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid
CID 67866803
methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 694644
(3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione
CID 167946469
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 92861116
methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate
CID 164681202

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate (CID 12619210) is methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate is COC(=O)C1=C(OC)/C(=C\c2ccccc2)NC1=O.
What is the InChIKey of methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate?
The InChIKey is QMKDALKCLJNMKN-CSKARUKUSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-12-10(8-9-6-4-3-5-7-9)15-13(16)11(12)14(17)19-2/h3-8H,1-2H3,(H,15,16)/b10-8+.
What are the key properties of methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate?
methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 12619210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).