prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate

C24H28N2O6 — CID 101025587

IUPACprop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESC=CCOC(=O)CCc1c(/C(C(=O)OCC=C)=C2/NC(=O)C(C)/C2=C\C)[nH]c(C=O)c1C
InChIInChI=1S/C24H28N2O6/c1-6-11-31-19(28)10-9-17-14(4)18(13-27)25-22(17)20(24(30)32-12-7-2)21-16(8-3)15(5)23(29)26-21/h6-8,13,15,25H,1-2,9-12H2,3-5H3,(H,26,29)/b16-8+,21-20-
InChIKeyDGEZGVCDAKHURV-RKGBAFQRSA-N
MW440.50 g/mol
LogP2.95
Rot. Bonds10

About prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate

prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate (PubChem CID 101025587) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate
PubChem CID101025587
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameprop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESC=CCOC(=O)CCc1c(/C(C(=O)OCC=C)=C2/NC(=O)C(C)/C2=C\C)[nH]c(C=O)c1C
InChIInChI=1S/C24H28N2O6/c1-6-11-31-19(28)10-9-17-14(4)18(13-27)25-22(17)20(24(30)32-12-7-2)21-16(8-3)15(5)23(29)26-21/h6-8,13,15,25H,1-2,9-12H2,3-5H3,(H,26,29)/b16-8+,21-20-
InChIKeyDGEZGVCDAKHURV-RKGBAFQRSA-N
XLogP2.95
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate?
The IUPAC name of prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate (CID 101025587) is prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate is C=CCOC(=O)CCc1c(/C(C(=O)OCC=C)=C2/NC(=O)C(C)/C2=C\C)[nH]c(C=O)c1C.
What is the InChIKey of prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate?
The InChIKey is DGEZGVCDAKHURV-RKGBAFQRSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-6-11-31-19(28)10-9-17-14(4)18(13-27)25-22(17)20(24(30)32-12-7-2)21-16(8-3)15(5)23(29)26-21/h6-8,13,15,25H,1-2,9-12H2,3-5H3,(H,26,29)/b16-8+,21-20-.
What are the key properties of prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate?
prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 440.50 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[2-[(1Z)-1-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]-2-oxo-2-prop-2-enoxyethyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 101025587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).