methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate

C16H15NO5 — CID 694644

IUPACmethyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H15NO5/c1-9-13(16(20)22-3)12(14(18)17-9)8-10-4-6-11(7-5-10)15(19)21-2/h4-8H,1-3H3,(H,17,18)
InChIKeyYNIFXUKBFVUFFM-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.43
Rot. Bonds3

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

methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (PubChem CID 694644) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
PubChem CID694644
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namemethyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H15NO5/c1-9-13(16(20)22-3)12(14(18)17-9)8-10-4-6-11(7-5-10)15(19)21-2/h4-8H,1-3H3,(H,17,18)
InChIKeyYNIFXUKBFVUFFM-UHFFFAOYSA-N
XLogP1.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 92861116
methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 715828
methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 5009961
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423
methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate
CID 43068023
methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 23827804
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
methyl (4Z)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 21212401
methyl 4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzoate
CID 34883798
methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride
CID 126844828
methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 3755470

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (CID 694644) is methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)C1=Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The InChIKey is YNIFXUKBFVUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-9-13(16(20)22-3)12(14(18)17-9)8-10-4-6-11(7-5-10)15(19)21-2/h4-8H,1-3H3,(H,17,18).
What are the key properties of methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 694644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).