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

C40H38N4O6 — CID 148889815

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

4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butanoic acid (PubChem CID 148889815) has the molecular formula C40H38N4O6 and a molecular weight of 670.77 g/mol. Its IUPAC name is 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butanoic acid
• PubChem CID: 148889815
• Molecular Formula: C40H38N4O6
• Molecular Weight: 670.77 g/mol
• Exact Mass: 670.28
• IUPAC Name: 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)c1
• InChI: InChI=1S/C40H38N4O6/c45-37(46)9-3-19-49-31-7-1-5-25(21-31)39-33-15-11-27(41-33)23-29-13-17-35(43-29)40(26-6-2-8-32(22-26)50-20-4-10-38(47)48)36-18-14-30(44-36)24-28-12-16-34(39)42-28/h1-2,5-8,11,14-15,18,21-24,41,44H,3-4,9-10,12-13,16-17,19-20H2,(H,45,46)(H,47,48)/b27-23-,28-24-,29-23-,30-24-,39-33-,39-34-,40-35-,40-36-
• InChIKey: PERPJOBCADUINK-OXMALSCHSA-N
• XLogP: 7.71
• TPSA: 150.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.77
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butanoic acid?

The IUPAC name of 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butanoic acid (CID 148889815) is 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)c1.

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

The InChIKey is PERPJOBCADUINK-OXMALSCHSA-N. The full InChI is InChI=1S/C40H38N4O6/c45-37(46)9-3-19-49-31-7-1-5-25(21-31)39-33-15-11-27(41-33)23-29-13-17-35(43-29)40(26-6-2-8-32(22-26)50-20-4-10-38(47)48)36-18-14-30(44-36)24-28-12-16-34(39)42-28/h1-2,5-8,11,14-15,18,21-24,41,44H,3-4,9-10,12-13,16-17,19-20H2,(H,45,46)(H,47,48)/b27-23-,28-24-,29-23-,30-24-,39-33-,39-34-,40-35-,40-36-.

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

4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butanoic acid has a molecular weight of 670.77 g/mol, XLogP of 7.71, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butanoic acid is sourced from PubChem (CID 148889815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).