4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid

C42H42N4O8 — CID 148573852

About 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid

4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid (PubChem CID 148573852) has the molecular formula C42H42N4O8 and a molecular weight of 730.82 g/mol. Its IUPAC name is 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid
• PubChem CID: 148573852
• Molecular Formula: C42H42N4O8
• Molecular Weight: 730.82 g/mol
• Exact Mass: 730.30
• IUPAC Name: 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid
• SMILES: COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)cc1OCCCC(=O)O
• InChI: InChI=1S/C42H42N4O8/c1-51-35-17-7-25(21-37(35)53-19-3-5-39(47)48)41-31-13-9-27(43-31)23-29-11-15-33(45-29)42(34-16-12-30(46-34)24-28-10-14-32(41)44-28)26-8-18-36(52-2)38(22-26)54-20-4-6-40(49)50/h7-9,12-13,16-18,21-24,43,46H,3-6,10-11,14-15,19-20H2,1-2H3,(H,47,48)(H,49,50)/b27-23-,28-24-,29-23-,30-24-,41-31-,41-32-,42-33-,42-34-
• InChIKey: MXKAFBKKPNWYGE-BJJSMMANSA-N
• XLogP: 7.72
• TPSA: 168.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.82
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
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 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid?

The IUPAC name of 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid (CID 148573852) is 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid.

What is the SMILES notation for 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid?

The canonical SMILES for 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid is COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)cc1OCCCC(=O)O.

What is the InChIKey of 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid?

The InChIKey is MXKAFBKKPNWYGE-BJJSMMANSA-N. The full InChI is InChI=1S/C42H42N4O8/c1-51-35-17-7-25(21-37(35)53-19-3-5-39(47)48)41-31-13-9-27(43-31)23-29-11-15-33(45-29)42(34-16-12-30(46-34)24-28-10-14-32(41)44-28)26-8-18-36(52-2)38(22-26)54-20-4-6-40(49)50/h7-9,12-13,16-18,21-24,43,46H,3-6,10-11,14-15,19-20H2,1-2H3,(H,47,48)(H,49,50)/b27-23-,28-24-,29-23-,30-24-,41-31-,41-32-,42-33-,42-34-.

What are the key properties of 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid?

4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid has a molecular weight of 730.82 g/mol, XLogP of 7.72, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 148573852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).