methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate

C19H21NO4 — CID 5337387

IUPACmethyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CC2CCCO2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C19H21NO4/c1-13-17(19(22)23-2)16(11-14-7-4-3-5-8-14)18(21)20(13)12-15-9-6-10-24-15/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/b16-11-
InChIKeyOUIQHYVMHDRYKU-WJDWOHSUSA-N
MW327.38 g/mol
LogP2.54
Rot. Bonds4

About methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate

methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 5337387) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID5337387
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CC2CCCO2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C19H21NO4/c1-13-17(19(22)23-2)16(11-14-7-4-3-5-8-14)18(21)20(13)12-15-9-6-10-24-15/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/b16-11-
InChIKeyOUIQHYVMHDRYKU-WJDWOHSUSA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate (CID 5337387) is methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CC2CCCO2)C(=O)/C1=C\c1ccccc1.
What is the InChIKey of methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is OUIQHYVMHDRYKU-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-17(19(22)23-2)16(11-14-7-4-3-5-8-14)18(21)20(13)12-15-9-6-10-24-15/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/b16-11-.
What are the key properties of methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate?
methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 5337387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).