ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate

C44H42N4O6 — CID 135451095

About ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate

ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate (PubChem CID 135451095) has the molecular formula C44H42N4O6 and a molecular weight of 722.84 g/mol. Its IUPAC name is ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
• PubChem CID: 135451095
• Molecular Formula: C44H42N4O6
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.31
• IUPAC Name: ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCCC(=O)OCC)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C44H42N4O6/c1-3-51-41(49)7-5-25-53-35-17-9-29(10-18-35)43-37-21-13-31(45-37)27-33-15-23-39(47-33)44(40-24-16-34(48-40)28-32-14-22-38(43)46-32)30-11-19-36(20-12-30)54-26-6-8-42(50)52-4-2/h9-24,27-28,45,48H,3-8,25-26H2,1-2H3/b31-27-,32-28-,33-27-,34-28-,43-37-,43-38-,44-39-,44-40-
• InChIKey: VHWSLEOTYGLRDA-VBIFOYGBSA-N
• XLogP: 9.43
• TPSA: 128.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate?

The IUPAC name of ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate (CID 135451095) is ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate.

What is the SMILES notation for ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate?

The canonical SMILES for ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCCC(=O)OCC)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate?

The InChIKey is VHWSLEOTYGLRDA-VBIFOYGBSA-N. The full InChI is InChI=1S/C44H42N4O6/c1-3-51-41(49)7-5-25-53-35-17-9-29(10-18-35)43-37-21-13-31(45-37)27-33-15-23-39(47-33)44(40-24-16-34(48-40)28-32-14-22-38(43)46-32)30-11-19-36(20-12-30)54-26-6-8-42(50)52-4-2/h9-24,27-28,45,48H,3-8,25-26H2,1-2H3/b31-27-,32-28-,33-27-,34-28-,43-37-,43-38-,44-39-,44-40-.

What are the key properties of ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate?

ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate has a molecular weight of 722.84 g/mol, XLogP of 9.43, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate is sourced from PubChem (CID 135451095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).