methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate

C45H51F3N4O7 — CID 135600274

About methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate

methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate (PubChem CID 135600274) has the molecular formula C45H51F3N4O7 and a molecular weight of 816.92 g/mol. Its IUPAC name is methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
• PubChem CID: 135600274
• Molecular Formula: C45H51F3N4O7
• Molecular Weight: 816.92 g/mol
• Exact Mass: 816.37
• IUPAC Name: methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
• SMILES: CCCCCC/C(O)=C/C=c1\c(C)c2[nH]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CCC(=O)OC)C(CCC(=O)OC)=C3C)C(C(OC(C)=O)C(F)(F)F)=C1C
• InChI: InChI=1S/C45H51F3N4O7/c1-9-10-11-12-13-29(54)14-15-30-24(2)33-20-34-25(3)31(16-18-41(55)57-7)38(50-34)23-39-32(17-19-42(56)58-8)26(4)35(51-39)22-40-43(44(45(46,47)48)59-28(6)53)27(5)36(52-40)21-37(30)49-33/h14-15,20-23,44,49,54H,9-13,16-19H2,1-8H3/b29-14-,30-15+,34-20-,37-21-,39-23-,40-22-
• InChIKey: XLQLUAMAAAVREG-OEXXZMORSA-N
• XLogP: 8.13
• TPSA: 152.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.92
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate (CID 135600274) is methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate is CCCCCC/C(O)=C/C=c1\c(C)c2[nH]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CCC(=O)OC)C(CCC(=O)OC)=C3C)C(C(OC(C)=O)C(F)(F)F)=C1C.

What is the InChIKey of methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The InChIKey is XLQLUAMAAAVREG-OEXXZMORSA-N. The full InChI is InChI=1S/C45H51F3N4O7/c1-9-10-11-12-13-29(54)14-15-30-24(2)33-20-34-25(3)31(16-18-41(55)57-7)38(50-34)23-39-32(17-19-42(56)58-8)26(4)35(51-39)22-40-43(44(45(46,47)48)59-28(6)53)27(5)36(52-40)21-37(30)49-33/h14-15,20-23,44,49,54H,9-13,16-19H2,1-8H3/b29-14-,30-15+,34-20-,37-21-,39-23-,40-22-.

What are the key properties of methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate has a molecular weight of 816.92 g/mol, XLogP of 8.13, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 135600274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).