ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

C24H25NO4 — CID 21373560

IUPACethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1
InChIInChI=1S/C24H25NO4/c1-4-29-24(27)22-17(2)25(15-14-18-8-6-5-7-9-18)23(26)21(22)16-19-10-12-20(28-3)13-11-19/h5-13,16H,4,14-15H2,1-3H3/b21-16-
InChIKeyQIEDPSLOWZFPGM-PGMHBOJBSA-N
MW391.47 g/mol
LogP4.00
Rot. Bonds7

About ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (PubChem CID 21373560) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
PubChem CID21373560
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nameethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1
InChIInChI=1S/C24H25NO4/c1-4-29-24(27)22-17(2)25(15-14-18-8-6-5-7-9-18)23(26)21(22)16-19-10-12-20(28-3)13-11-19/h5-13,16H,4,14-15H2,1-3H3/b21-16-
InChIKeyQIEDPSLOWZFPGM-PGMHBOJBSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.00
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'}

Analyze ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (4Z)-2-methyl-5-oxo-1-(2-phenylethyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 21373547
ethyl (4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373571
ethyl (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373591
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421
ethyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373561
methyl (4Z)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 126002062
ethyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126006774
ethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058223
ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 2269562
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4675329
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737
ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126009514

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (CID 21373560) is ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1.
What is the InChIKey of ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is QIEDPSLOWZFPGM-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-29-24(27)22-17(2)25(15-14-18-8-6-5-7-9-18)23(26)21(22)16-19-10-12-20(28-3)13-11-19/h5-13,16H,4,14-15H2,1-3H3/b21-16-.
What are the key properties of ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 21373560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).