methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C20H23NO4 — CID 6263492

IUPACmethyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1cccc(OC)c1
InChIInChI=1S/C20H23NO4/c1-13-18(20(23)25-3)17(12-14-7-6-10-16(11-14)24-2)19(22)21(13)15-8-4-5-9-15/h6-7,10-12,15H,4-5,8-9H2,1-3H3/b17-12-
InChIKeyJJHXVJAPMUDNFQ-ATVHPVEESA-N
MW341.41 g/mol
LogP3.31
Rot. Bonds4

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

methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 6263492) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID6263492
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1cccc(OC)c1
InChIInChI=1S/C20H23NO4/c1-13-18(20(23)25-3)17(12-14-7-6-10-16(11-14)24-2)19(22)21(13)15-8-4-5-9-15/h6-7,10-12,15H,4-5,8-9H2,1-3H3/b17-12-
InChIKeyJJHXVJAPMUDNFQ-ATVHPVEESA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.31
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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Related Compounds

methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373604
methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373607
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5426002
methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3481921
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126026184
methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4615634
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421
methyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 126004698
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94833356
ethyl (4E)-1-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2262679
methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 999664
methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022563

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 6263492) is methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1cccc(OC)c1.
What is the InChIKey of methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is JJHXVJAPMUDNFQ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-18(20(23)25-3)17(12-14-7-6-10-16(11-14)24-2)19(22)21(13)15-8-4-5-9-15/h6-7,10-12,15H,4-5,8-9H2,1-3H3/b17-12-.
What are the key properties of methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 6263492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).