ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate

C21H19NO4 — CID 6921151

IUPACethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)N=C1C
InChIInChI=1S/C21H19NO4/c1-3-25-21(24)19-14(2)22-18(20(19)23)13-15-8-7-11-17(12-15)26-16-9-5-4-6-10-16/h4-13,19H,3H2,1-2H3/b18-13+
InChIKeyVLFJBEAGYFJBCM-QGOAFFKASA-N
MW349.39 g/mol
LogP4.04
Rot. Bonds5

About ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate

ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate (PubChem CID 6921151) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
PubChem CID6921151
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)N=C1C
InChIInChI=1S/C21H19NO4/c1-3-25-21(24)19-14(2)22-18(20(19)23)13-15-8-7-11-17(12-15)26-16-9-5-4-6-10-16/h4-13,19H,3H2,1-2H3/b18-13+
InChIKeyVLFJBEAGYFJBCM-QGOAFFKASA-N
XLogP4.04
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
CID 6949744
ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
CID 7257947
2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2922507
ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate
CID 7203811
ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40831694
ethyl 7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5192448
ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369826
ethyl 4-oxo-2,6-diphenyl-3H-pyridine-3-carboxylate
CID 70373641
ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117738
ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
CID 118951537
methyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373344
ethyl 1,3,7-trimethyl-2,4-dioxo-5-(3-phenoxyphenyl)-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 123763150

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate?
The IUPAC name of ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate (CID 6921151) is ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate is CCOC(=O)C1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)N=C1C.
What is the InChIKey of ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate?
The InChIKey is VLFJBEAGYFJBCM-QGOAFFKASA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-25-21(24)19-14(2)22-18(20(19)23)13-15-8-7-11-17(12-15)26-16-9-5-4-6-10-16/h4-13,19H,3H2,1-2H3/b18-13+.
What are the key properties of ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate?
ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate is sourced from PubChem (CID 6921151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).