prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate

C39H44N4O6 — CID 177494717

IUPACprop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
SMILESC=CCOC(=O)CCc1c(/C=c2\[nH]/c(=C/C3=NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)OCC=C)[nH]c(/C=C2\NC(=O)C(C)\C2=C\C)c1C
InChIInChI=1S/C39H44N4O6/c1-9-17-48-36(44)15-13-28-23(6)30(19-32-22(5)27(12-4)39(47)42-32)40-34(28)21-35-29(14-16-37(45)49-18-10-2)24(7)31(41-35)20-33-26(11-3)25(8)38(46)43-33/h9-12,19-21,25,40-41H,1-2,4,13-18H2,3,5-8H3,(H,43,46)/b26-11-,30-19+,33-20-,34-21-
InChIKeyGCSURAXYQJIKLM-PYJANPCOSA-N
MW664.80 g/mol
LogP4.43
Rot. Bonds14

About prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate

prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate (PubChem CID 177494717) has the molecular formula C39H44N4O6 and a molecular weight of 664.80 g/mol. Its IUPAC name is prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
PubChem CID177494717
Molecular FormulaC39H44N4O6
Molecular Weight664.80 g/mol
Exact Mass664.33
IUPAC Nameprop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
SMILESC=CCOC(=O)CCc1c(/C=c2\[nH]/c(=C/C3=NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)OCC=C)[nH]c(/C=C2\NC(=O)C(C)\C2=C\C)c1C
InChIInChI=1S/C39H44N4O6/c1-9-17-48-36(44)15-13-28-23(6)30(19-32-22(5)27(12-4)39(47)42-32)40-34(28)21-35-29(14-16-37(45)49-18-10-2)24(7)31(41-35)20-33-26(11-3)25(8)38(46)43-33/h9-12,19-21,25,40-41H,1-2,4,13-18H2,3,5-8H3,(H,43,46)/b26-11-,30-19+,33-20-,34-21-
InChIKeyGCSURAXYQJIKLM-PYJANPCOSA-N
XLogP4.43
TPSA142.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.80
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?
The IUPAC name of prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate (CID 177494717) is prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate.
What is the SMILES notation for prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?
The canonical SMILES for prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate is C=CCOC(=O)CCc1c(/C=c2\[nH]/c(=C/C3=NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)OCC=C)[nH]c(/C=C2\NC(=O)C(C)\C2=C\C)c1C.
What is the InChIKey of prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?
The InChIKey is GCSURAXYQJIKLM-PYJANPCOSA-N. The full InChI is InChI=1S/C39H44N4O6/c1-9-17-48-36(44)15-13-28-23(6)30(19-32-22(5)27(12-4)39(47)42-32)40-34(28)21-35-29(14-16-37(45)49-18-10-2)24(7)31(41-35)20-33-26(11-3)25(8)38(46)43-33/h9-12,19-21,25,40-41H,1-2,4,13-18H2,3,5-8H3,(H,43,46)/b26-11-,30-19+,33-20-,34-21-.
What are the key properties of prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?
prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate has a molecular weight of 664.80 g/mol, XLogP of 4.43, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 177494717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).