methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate

C15H15NO4 — CID 2270699

IUPACmethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C
InChIInChI=1S/C15H15NO4/c1-4-7-16-10(2)13(15(18)19-3)12(14(16)17)9-11-6-5-8-20-11/h4-6,8-9H,1,7H2,2-3H3/b12-9-
InChIKeyVMENVCZAAQCXDC-XFXZXTDPSA-N
MW273.29 g/mol
LogP2.14
Rot. Bonds4

About methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate

methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (PubChem CID 2270699) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
PubChem CID2270699
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namemethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C
InChIInChI=1S/C15H15NO4/c1-4-7-16-10(2)13(15(18)19-3)12(14(16)17)9-11-6-5-8-20-11/h4-6,8-9H,1,7H2,2-3H3/b12-9-
InChIKeyVMENVCZAAQCXDC-XFXZXTDPSA-N
XLogP2.14
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (CID 2270699) is methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is C=CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The InChIKey is VMENVCZAAQCXDC-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H15NO4/c1-4-7-16-10(2)13(15(18)19-3)12(14(16)17)9-11-6-5-8-20-11/h4-6,8-9H,1,7H2,2-3H3/b12-9-.
What are the key properties of methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is sourced from PubChem (CID 2270699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).