methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate

C35H39F3N4O6 — CID 177430535

About methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate

methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate (PubChem CID 177430535) has the molecular formula C35H39F3N4O6 and a molecular weight of 668.71 g/mol. Its IUPAC name is methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
• PubChem CID: 177430535
• Molecular Formula: C35H39F3N4O6
• Molecular Weight: 668.71 g/mol
• Exact Mass: 668.28
• IUPAC Name: methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
• SMILES: CCC1=C(C)C(/C=c2/[nH]/c(=C\c3[nH]c(/C=C4\NC(=O)C(C(F)(F)F)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c2C)=NC1=O
• InChI: InChI=1S/C35H39F3N4O6/c1-8-20-17(3)26(41-33(20)45)14-24-18(4)22(10-12-30(43)47-6)28(39-24)16-29-23(11-13-31(44)48-7)19(5)25(40-29)15-27-21(9-2)32(34(46)42-27)35(36,37)38/h14-16,39-40H,8-13H2,1-7H3,(H,42,46)/b24-14+,27-15-,28-16-
• InChIKey: NNKZBYJVASNHIY-MXJZWIGJSA-N
• XLogP: 4.23
• TPSA: 142.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.71
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?

The IUPAC name of methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate (CID 177430535) is methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?

The canonical SMILES for methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate is CCC1=C(C)C(/C=c2/[nH]/c(=C\c3[nH]c(/C=C4\NC(=O)C(C(F)(F)F)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c2C)=NC1=O.

What is the InChIKey of methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?

The InChIKey is NNKZBYJVASNHIY-MXJZWIGJSA-N. The full InChI is InChI=1S/C35H39F3N4O6/c1-8-20-17(3)26(41-33(20)45)14-24-18(4)22(10-12-30(43)47-6)28(39-24)16-29-23(11-13-31(44)48-7)19(5)25(40-29)15-27-21(9-2)32(34(46)42-27)35(36,37)38/h14-16,39-40H,8-13H2,1-7H3,(H,42,46)/b24-14+,27-15-,28-16-.

What are the key properties of methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate?

methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate has a molecular weight of 668.71 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 177430535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).