methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C23H23NO4 — CID 3128241

IUPACmethyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOc1ccccc1C=C1C(=O)N(Cc2ccccc2)C(C)=C1C(=O)OC
InChIInChI=1S/C23H23NO4/c1-4-28-20-13-9-8-12-18(20)14-19-21(23(26)27-3)16(2)24(22(19)25)15-17-10-6-5-7-11-17/h5-14H,4,15H2,1-3H3
InChIKeyKXRZCIYKFQOIRY-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.96
Rot. Bonds6

About methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 3128241) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID3128241
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namemethyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOc1ccccc1C=C1C(=O)N(Cc2ccccc2)C(C)=C1C(=O)OC
InChIInChI=1S/C23H23NO4/c1-4-28-20-13-9-8-12-18(20)14-19-21(23(26)27-3)16(2)24(22(19)25)15-17-10-6-5-7-11-17/h5-14H,4,15H2,1-3H3
InChIKeyKXRZCIYKFQOIRY-UHFFFAOYSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.96
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 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 3128241) is methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOc1ccccc1C=C1C(=O)N(Cc2ccccc2)C(C)=C1C(=O)OC.
What is the InChIKey of methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is KXRZCIYKFQOIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-4-28-20-13-9-8-12-18(20)14-19-21(23(26)27-3)16(2)24(22(19)25)15-17-10-6-5-7-11-17/h5-14H,4,15H2,1-3H3.
What are the key properties of methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3128241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).