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

C24H25NO4 — CID 2188084

IUPACethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1cccc(OC)c1
InChIInChI=1S/C24H25NO4/c1-6-29-24(27)22-17(4)25(19-11-10-15(2)16(3)12-19)23(26)21(22)14-18-8-7-9-20(13-18)28-5/h7-14H,6H2,1-5H3/b21-14-
InChIKeyALKAOSRHDZBEDT-STZFKDTASA-N
MW391.47 g/mol
LogP4.58
Rot. Bonds5

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

ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 2188084) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID2188084
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nameethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1cccc(OC)c1
InChIInChI=1S/C24H25NO4/c1-6-29-24(27)22-17(4)25(19-11-10-15(2)16(3)12-19)23(26)21(22)14-18-8-7-9-20(13-18)28-5/h7-14H,6H2,1-5H3/b21-14-
InChIKeyALKAOSRHDZBEDT-STZFKDTASA-N
XLogP4.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 2188084) is ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1cccc(OC)c1.
What is the InChIKey of ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is ALKAOSRHDZBEDT-STZFKDTASA-N. The full InChI is InChI=1S/C24H25NO4/c1-6-29-24(27)22-17(4)25(19-11-10-15(2)16(3)12-19)23(26)21(22)14-18-8-7-9-20(13-18)28-5/h7-14H,6H2,1-5H3/b21-14-.
What are the key properties of ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-1-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2188084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).