2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid

C42H36Br2N4O8 — CID 162517640

About 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid

2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid (PubChem CID 162517640) has the molecular formula C42H36Br2N4O8 and a molecular weight of 884.58 g/mol. Its IUPAC name is 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid.

Molecular Properties

• Compound Name: 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid
• PubChem CID: 162517640
• Molecular Formula: C42H36Br2N4O8
• Molecular Weight: 884.58 g/mol
• Exact Mass: 882.09
• IUPAC Name: 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid
• SMILES: CCCOC(Oc1cccc(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4cccc(OC(OCCC)C(=O)O)c4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c1)C(=O)O
• InChI: InChI=1S/C42H36Br2N4O8/c1-3-19-53-41(39(49)50)55-25-9-5-7-23(21-25)35-27-11-15-31(45-27)37(43)33-17-13-29(47-33)36(30-14-18-34(48-30)38(44)32-16-12-28(35)46-32)24-8-6-10-26(22-24)56-42(40(51)52)54-20-4-2/h5-18,21-22,41-42,45,48H,3-4,19-20H2,1-2H3,(H,49,50)(H,51,52)/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+
• InChIKey: LBHLJUXHEHHMRE-SDCNOMAISA-N
• XLogP: 9.95
• TPSA: 168.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.58
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid?

The IUPAC name of 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid (CID 162517640) is 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid.

What is the SMILES notation for 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid?

The canonical SMILES for 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid is CCCOC(Oc1cccc(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4cccc(OC(OCCC)C(=O)O)c4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c1)C(=O)O.

What is the InChIKey of 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid?

The InChIKey is LBHLJUXHEHHMRE-SDCNOMAISA-N. The full InChI is InChI=1S/C42H36Br2N4O8/c1-3-19-53-41(39(49)50)55-25-9-5-7-23(21-25)35-27-11-15-31(45-27)37(43)33-17-13-29(47-33)36(30-14-18-34(48-30)38(44)32-16-12-28(35)46-32)24-8-6-10-26(22-24)56-42(40(51)52)54-20-4-2/h5-18,21-22,41-42,45,48H,3-4,19-20H2,1-2H3,(H,49,50)(H,51,52)/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+.

What are the key properties of 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid?

2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid has a molecular weight of 884.58 g/mol, XLogP of 9.95, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid is sourced from PubChem (CID 162517640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).