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

C17H16ClNO3 — CID 884888

IUPACmethyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)C(=Cc2ccccc2Cl)C(C(=O)OC)=C1C
InChIInChI=1S/C17H16ClNO3/c1-4-9-19-11(2)15(17(21)22-3)13(16(19)20)10-12-7-5-6-8-14(12)18/h4-8,10H,1,9H2,2-3H3
InChIKeyWDHOFMJQTDPPIW-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.20
Rot. Bonds4

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

methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (PubChem CID 884888) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
PubChem CID884888
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Namemethyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)C(=Cc2ccccc2Cl)C(C(=O)OC)=C1C
InChIInChI=1S/C17H16ClNO3/c1-4-9-19-11(2)15(17(21)22-3)13(16(19)20)10-12-7-5-6-8-14(12)18/h4-8,10H,1,9H2,2-3H3
InChIKeyWDHOFMJQTDPPIW-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (CID 884888) is methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is C=CCN1C(=O)C(=Cc2ccccc2Cl)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The InChIKey is WDHOFMJQTDPPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-4-9-19-11(2)15(17(21)22-3)13(16(19)20)10-12-7-5-6-8-14(12)18/h4-8,10H,1,9H2,2-3H3.
What are the key properties of methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate has a molecular weight of 317.77 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is sourced from PubChem (CID 884888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).