methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C20H23NO4 — CID 6146805

IUPACmethyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1ccc(O)cc1
InChIInChI=1S/C20H23NO4/c1-13-18(20(24)25-2)17(12-14-8-10-16(22)11-9-14)19(23)21(13)15-6-4-3-5-7-15/h8-12,15,22H,3-7H2,1-2H3/b17-12-
InChIKeySUUMLJOPGQHDRW-ATVHPVEESA-N
MW341.41 g/mol
LogP3.40
Rot. Bonds3

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

methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 6146805) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID6146805
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1ccc(O)cc1
InChIInChI=1S/C20H23NO4/c1-13-18(20(24)25-2)17(12-14-8-10-16(22)11-9-14)19(23)21(13)15-6-4-3-5-7-15/h8-12,15,22H,3-7H2,1-2H3/b17-12-
InChIKeySUUMLJOPGQHDRW-ATVHPVEESA-N
XLogP3.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
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)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 6146805) is methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1ccc(O)cc1.
What is the InChIKey of methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is SUUMLJOPGQHDRW-ATVHPVEESA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-18(20(24)25-2)17(12-14-8-10-16(22)11-9-14)19(23)21(13)15-6-4-3-5-7-15/h8-12,15,22H,3-7H2,1-2H3/b17-12-.
What are the key properties of methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-cyclohexyl-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 6146805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).