methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate

C23H23NO4 — CID 21373289

IUPACmethyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H23NO4/c1-15(2)24-16(3)21(23(26)27-4)20(22(24)25)14-17-9-8-12-19(13-17)28-18-10-6-5-7-11-18/h5-15H,1-4H3/b20-14-
InChIKeyOZQYRMYDWYTJIV-ZHZULCJRSA-N
MW377.44 g/mol
LogP4.56
Rot. Bonds5

About methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate

methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 21373289) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID21373289
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namemethyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H23NO4/c1-15(2)24-16(3)21(23(26)27-4)20(22(24)25)14-17-9-8-12-19(13-17)28-18-10-6-5-7-11-18/h5-15H,1-4H3/b20-14-
InChIKeyOZQYRMYDWYTJIV-ZHZULCJRSA-N
XLogP4.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.56
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)-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 6109153
methyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373344
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373262
ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369826
methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 702783
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126026184
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421
methyl 4-[(2,3-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 4528659
methyl (4Z)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 21212401
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 94863448
methyl 4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 3355994

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate (CID 21373289) is methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cccc(Oc2ccccc2)c1.
What is the InChIKey of methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is OZQYRMYDWYTJIV-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15(2)24-16(3)21(23(26)27-4)20(22(24)25)14-17-9-8-12-19(13-17)28-18-10-6-5-7-11-18/h5-15H,1-4H3/b20-14-.
What are the key properties of methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate?
methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 21373289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).