methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate

C24H23NO4 — CID 94845811

IUPACmethyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C24H23NO4/c1-4-14-25-17(2)22(24(27)28-3)21(23(25)26)15-18-10-12-20(13-11-18)29-16-19-8-6-5-7-9-19/h4-13,15H,1,14,16H2,2-3H3/b21-15-
InChIKeyIUHBXNPYJIVQHI-QNGOZBTKSA-N
MW389.45 g/mol
LogP4.12
Rot. Bonds7

About methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate

methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate (PubChem CID 94845811) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate
PubChem CID94845811
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Namemethyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C24H23NO4/c1-4-14-25-17(2)22(24(27)28-3)21(23(25)26)15-18-10-12-20(13-11-18)29-16-19-8-6-5-7-9-19/h4-13,15H,1,14,16H2,2-3H3/b21-15-
InChIKeyIUHBXNPYJIVQHI-QNGOZBTKSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.12
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 1283192
methyl 4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 881982
ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 2874975
methyl 2-methyl-1-[(4-methylphenyl)methyl]-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 4011186
methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 715874
methyl (4Z)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 126002062
methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 884888
methyl (4Z)-2-methyl-5-oxo-1-prop-2-enyl-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 2184980
methyl 4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 4241164
methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 3727266
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 6282752
methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94845804

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate (CID 94845811) is methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate is C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate?
The InChIKey is IUHBXNPYJIVQHI-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H23NO4/c1-4-14-25-17(2)22(24(27)28-3)21(23(25)26)15-18-10-12-20(13-11-18)29-16-19-8-6-5-7-9-19/h4-13,15H,1,14,16H2,2-3H3/b21-15-.
What are the key properties of methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate?
methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.12, 7 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-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate is sourced from PubChem (CID 94845811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).