methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate

C21H25NO5 — CID 94846922

IUPACmethyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
SMILESCCOc1ccc(/C=C2\C(=O)N(C[C@H]3CCCO3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C21H25NO5/c1-4-26-16-9-7-15(8-10-16)12-18-19(21(24)25-3)14(2)22(20(18)23)13-17-6-5-11-27-17/h7-10,12,17H,4-6,11,13H2,1-3H3/b18-12-/t17-/m1/s1
InChIKeyZHKHNSSNDMTRGO-ZCWPUFOUSA-N
MW371.43 g/mol
LogP2.94
Rot. Bonds6

About methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate

methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate (PubChem CID 94846922) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
PubChem CID94846922
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
SMILESCCOc1ccc(/C=C2\C(=O)N(C[C@H]3CCCO3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C21H25NO5/c1-4-26-16-9-7-15(8-10-16)12-18-19(21(24)25-3)14(2)22(20(18)23)13-17-6-5-11-27-17/h7-10,12,17H,4-6,11,13H2,1-3H3/b18-12-/t17-/m1/s1
InChIKeyZHKHNSSNDMTRGO-ZCWPUFOUSA-N
XLogP2.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1245282
methyl 2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876102
methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 716005
methyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 5397204
methyl 4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876067
methyl 4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 3139298
methyl (4Z)-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 7325441
methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5114884
methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 2270362
methyl 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 4524071
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5348925
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5438300

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate (CID 94846922) is methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate is CCOc1ccc(/C=C2\C(=O)N(C[C@H]3CCCO3)C(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?
The InChIKey is ZHKHNSSNDMTRGO-ZCWPUFOUSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-26-16-9-7-15(8-10-16)12-18-19(21(24)25-3)14(2)22(20(18)23)13-17-6-5-11-27-17/h7-10,12,17H,4-6,11,13H2,1-3H3/b18-12-/t17-/m1/s1.
What are the key properties of methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?
methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 94846922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).