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

C39H44N4O6 — CID 177477487

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

prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate (PubChem CID 177477487) has the molecular formula C39H44N4O6 and a molecular weight of 664.80 g/mol. Its IUPAC name is prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
• PubChem CID: 177477487
• Molecular Formula: C39H44N4O6
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.33
• IUPAC Name: prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
• SMILES: C=CCOC(=O)CCc1c(/C=c2\[nH]/c(=C\C3=NC(=O)C(CC)=C3C)c(C)c2CCC(=O)OCC=C)[nH]c(/C=C2\NC(=O)C(C)=C2C=C)c1C
• InChI: 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/h9-11,19-21,40-41H,1-3,12-18H2,4-8H3,(H,43,46)/b30-19-,33-20-,34-21-
• InChIKey: UXIQBEHMOUFVAV-CTMNGPQESA-N
• XLogP: 4.57
• TPSA: 142.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?

The IUPAC name of prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate (CID 177477487) is prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate.

What is the SMILES notation for prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?

The canonical SMILES for prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate is C=CCOC(=O)CCc1c(/C=c2\[nH]/c(=C\C3=NC(=O)C(CC)=C3C)c(C)c2CCC(=O)OCC=C)[nH]c(/C=C2\NC(=O)C(C)=C2C=C)c1C.

What is the InChIKey of prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?

The InChIKey is UXIQBEHMOUFVAV-CTMNGPQESA-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/h9-11,19-21,40-41H,1-3,12-18H2,4-8H3,(H,43,46)/b30-19-,33-20-,34-21-.

What are the key properties of prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?

prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate has a molecular weight of 664.80 g/mol, XLogP of 4.57, 15 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,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 177477487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).