zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate

C34H36N4O4Zn — CID 3777771

About zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate

zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate (PubChem CID 3777771) has the molecular formula C34H36N4O4Zn and a molecular weight of 630.08 g/mol. Its IUPAC name is zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
• PubChem CID: 3777771
• Molecular Formula: C34H36N4O4Zn
• Molecular Weight: 630.08 g/mol
• Exact Mass: 628.20
• IUPAC Name: zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
• SMILES: CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OCC)c5C)C=C4C)cc3C.[Zn+2]
• InChI: InChI=1S/C34H36N4O4.Zn/c1-7-41-33(39)11-9-25-21(5)29-16-24-13-19(3)27(35-24)15-23-14-20(4)28(36-23)17-30-22(6)26(10-12-34(40)42-8-2)32(38-30)18-31(25)37-29;/h13-18H,7-12H2,1-6H3;/q-2;+2/b23-15-,24-16-,27-15-,28-17-,29-16-,30-17-,31-18-,32-18-
• InChIKey: VHAMJGYEDMIXHW-XCWHVJJWSA-N
• XLogP: 6.52
• TPSA: 106.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.08
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The IUPAC name of zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate (CID 3777771) is zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate.

What is the SMILES notation for zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The canonical SMILES for zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate is CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OCC)c5C)C=C4C)cc3C.[Zn+2].

What is the InChIKey of zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The InChIKey is VHAMJGYEDMIXHW-XCWHVJJWSA-N. The full InChI is InChI=1S/C34H36N4O4.Zn/c1-7-41-33(39)11-9-25-21(5)29-16-24-13-19(3)27(35-24)15-23-14-20(4)28(36-23)17-30-22(6)26(10-12-34(40)42-8-2)32(38-30)18-31(25)37-29;/h13-18H,7-12H2,1-6H3;/q-2;+2/b23-15-,24-16-,27-15-,28-17-,29-16-,30-17-,31-18-,32-18-;.

What are the key properties of zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate has a molecular weight of 630.08 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate is sourced from PubChem (CID 3777771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).