methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate

C17H15ClFNO3 — CID 2175824

IUPACmethyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)/C(=C/c2c(F)cccc2Cl)C(C(=O)OC)=C1C
InChIInChI=1S/C17H15ClFNO3/c1-4-8-20-10(2)15(17(22)23-3)12(16(20)21)9-11-13(18)6-5-7-14(11)19/h4-7,9H,1,8H2,2-3H3/b12-9+
InChIKeyBPNMUSFQALQMEK-FMIVXFBMSA-N
MW335.76 g/mol
LogP3.34
Rot. Bonds4

About methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate

methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (PubChem CID 2175824) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
PubChem CID2175824
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Namemethyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)/C(=C/c2c(F)cccc2Cl)C(C(=O)OC)=C1C
InChIInChI=1S/C17H15ClFNO3/c1-4-8-20-10(2)15(17(22)23-3)12(16(20)21)9-11-13(18)6-5-7-14(11)19/h4-7,9H,1,8H2,2-3H3/b12-9+
InChIKeyBPNMUSFQALQMEK-FMIVXFBMSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.34
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 (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The IUPAC name of methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (CID 2175824) is methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is C=CCN1C(=O)/C(=C/c2c(F)cccc2Cl)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The InChIKey is BPNMUSFQALQMEK-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-4-8-20-10(2)15(17(22)23-3)12(16(20)21)9-11-13(18)6-5-7-14(11)19/h4-7,9H,1,8H2,2-3H3/b12-9+.
What are the key properties of methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate has a molecular weight of 335.76 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is sourced from PubChem (CID 2175824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).