methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate

C29H27NO4 — CID 1283192

IUPACmethyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCCc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccccc4)cc3)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C29H27NO4/c1-4-21-10-14-24(15-11-21)30-20(2)27(29(32)33-3)26(28(30)31)18-22-12-16-25(17-13-22)34-19-23-8-6-5-7-9-23/h5-18H,4,19H2,1-3H3
InChIKeyZHJIDIAPJRREDV-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.71
Rot. Bonds7

About methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate

methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 1283192) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID1283192
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Namemethyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCCc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccccc4)cc3)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C29H27NO4/c1-4-21-10-14-24(15-11-21)30-20(2)27(29(32)33-3)26(28(30)31)18-22-12-16-25(17-13-22)34-19-23-8-6-5-7-9-23/h5-18H,4,19H2,1-3H3
InChIKeyZHJIDIAPJRREDV-UHFFFAOYSA-N
XLogP5.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.71
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)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate
CID 94845811
methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 3727266
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
ethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058223
methyl (5E)-2-methyl-1-(4-methylphenyl)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94846959
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067529
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066673
methyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373344
methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126028008
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126061710
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 98073482
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate (CID 1283192) is methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate is CCc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccccc4)cc3)C(C(=O)OC)=C2C)cc1.
What is the InChIKey of methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is ZHJIDIAPJRREDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-4-21-10-14-24(15-11-21)30-20(2)27(29(32)33-3)26(28(30)31)18-22-12-16-25(17-13-22)34-19-23-8-6-5-7-9-23/h5-18H,4,19H2,1-3H3.
What are the key properties of methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 1283192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).