methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C21H25NO5 — CID 4615634

IUPACmethyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOc1cc(C=C2C(=O)N(C3CCCC3)C(C)=C2C(=O)OC)ccc1O
InChIInChI=1S/C21H25NO5/c1-4-27-18-12-14(9-10-17(18)23)11-16-19(21(25)26-3)13(2)22(20(16)24)15-7-5-6-8-15/h9-12,15,23H,4-8H2,1-3H3
InChIKeyKZIBDIDATRDZHU-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.41
Rot. Bonds5

About methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 4615634) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID4615634
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOc1cc(C=C2C(=O)N(C3CCCC3)C(C)=C2C(=O)OC)ccc1O
InChIInChI=1S/C21H25NO5/c1-4-27-18-12-14(9-10-17(18)23)11-16-19(21(25)26-3)13(2)22(20(16)24)15-7-5-6-8-15/h9-12,15,23H,4-8H2,1-3H3
InChIKeyKZIBDIDATRDZHU-UHFFFAOYSA-N
XLogP3.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
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 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3481921
methyl 4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 4241164
methyl 4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 3139298
methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373607
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027879
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5426002
methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030070
methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3983598
methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6263492
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373604
(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202314
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4622236

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 4615634) is methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOc1cc(C=C2C(=O)N(C3CCCC3)C(C)=C2C(=O)OC)ccc1O.
What is the InChIKey of methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is KZIBDIDATRDZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-27-18-12-14(9-10-17(18)23)11-16-19(21(25)26-3)13(2)22(20(16)24)15-7-5-6-8-15/h9-12,15,23H,4-8H2,1-3H3.
What are the key properties of methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 4615634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).