2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid

C53H39IN4O10 — CID 135928548

About 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid

2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid (PubChem CID 135928548) has the molecular formula C53H39IN4O10 and a molecular weight of 1014.82 g/mol. Its IUPAC name is 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid
• PubChem CID: 135928548
• Molecular Formula: C53H39IN4O10
• Molecular Weight: 1014.82 g/mol
• Exact Mass: 1014.17
• IUPAC Name: 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid
• SMILES: O=C(O)COc1cccc(-c2c3nc(c(-c4cccc(OCC(=O)O)c4)c4ccc([nH]4)c(-c4cccc(OCC(=O)O)c4)c4nc(c(-c5cccc(OC/C=C/[123I])c5)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C53H39IN4O10/c54-22-5-23-65-35-10-1-6-31(24-35)50-39-14-16-41(55-39)51(32-7-2-11-36(25-32)66-28-47(59)60)43-18-20-45(57-43)53(34-9-4-13-38(27-34)68-30-49(63)64)46-21-19-44(58-46)52(42-17-15-40(50)56-42)33-8-3-12-37(26-33)67-29-48(61)62/h1-22,24-27,55,58H,23,28-30H2,(H,59,60)(H,61,62)(H,63,64)/b22-5+,50-39-,50-40-,51-41-,51-43-,52-42-,52-44-,53-45-,53-46-/i54-4
• InChIKey: KJPYPTDIESMKCG-DOMZSSGXSA-N
• XLogP: 11.04
• TPSA: 206.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.82
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid (CID 135928548) is 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid is O=C(O)COc1cccc(-c2c3nc(c(-c4cccc(OCC(=O)O)c4)c4ccc([nH]4)c(-c4cccc(OCC(=O)O)c4)c4nc(c(-c5cccc(OC/C=C/[123I])c5)c5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid?

The InChIKey is KJPYPTDIESMKCG-DOMZSSGXSA-N. The full InChI is InChI=1S/C53H39IN4O10/c54-22-5-23-65-35-10-1-6-31(24-35)50-39-14-16-41(55-39)51(32-7-2-11-36(25-32)66-28-47(59)60)43-18-20-45(57-43)53(34-9-4-13-38(27-34)68-30-49(63)64)46-21-19-44(58-46)52(42-17-15-40(50)56-42)33-8-3-12-37(26-33)67-29-48(61)62/h1-22,24-27,55,58H,23,28-30H2,(H,59,60)(H,61,62)(H,63,64)/b22-5+,50-39-,50-40-,51-41-,51-43-,52-42-,52-44-,53-45-,53-46-/i54-4.

What are the key properties of 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid?

2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid has a molecular weight of 1014.82 g/mol, XLogP of 11.04, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 135928548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).