zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate

C38H44N4O4Zn — CID 15968499

About zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate

zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate (PubChem CID 15968499) has the molecular formula C38H44N4O4Zn and a molecular weight of 686.18 g/mol. Its IUPAC name is zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate
• PubChem CID: 15968499
• Molecular Formula: C38H44N4O4Zn
• Molecular Weight: 686.18 g/mol
• Exact Mass: 684.27
• IUPAC Name: zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate
• SMILES: CCOC(=O)CCc1c(CCC(=O)OCC)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)C(CC)=C5CC)C=C4)c(CC)c3CC.[Zn+2]
• InChI: InChI=1S/C38H44N4O4.Zn/c1-7-25-27(9-3)33-21-35-29(15-17-37(43)45-11-5)30(16-18-38(44)46-12-6)36(42-35)22-34-28(10-4)26(8-2)32(41-34)20-24-14-13-23(39-24)19-31(25)40-33;/h13-14,19-22H,7-12,15-18H2,1-6H3;/q-2;+2/b23-19-,24-20-,31-19-,32-20-,33-21-,34-22-,35-21-,36-22-
• InChIKey: NQDQZYDSPSLDLN-SKCPUNDOSA-N
• XLogP: 7.59
• TPSA: 106.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.18
LogP ≤ 5	7.59
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-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate?

The IUPAC name of zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate (CID 15968499) is zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate.

What is the SMILES notation for zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate?

The canonical SMILES for zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate is CCOC(=O)CCc1c(CCC(=O)OCC)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)C(CC)=C5CC)C=C4)c(CC)c3CC.[Zn+2].

What is the InChIKey of zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate?

The InChIKey is NQDQZYDSPSLDLN-SKCPUNDOSA-N. The full InChI is InChI=1S/C38H44N4O4.Zn/c1-7-25-27(9-3)33-21-35-29(15-17-37(43)45-11-5)30(16-18-38(44)46-12-6)36(42-35)22-34-28(10-4)26(8-2)32(41-34)20-24-14-13-23(39-24)19-31(25)40-33;/h13-14,19-22H,7-12,15-18H2,1-6H3;/q-2;+2/b23-19-,24-20-,31-19-,32-20-,33-21-,34-22-,35-21-,36-22-;.

What are the key properties of zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate?

zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate has a molecular weight of 686.18 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate is sourced from PubChem (CID 15968499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).