2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid

C42H36Cl2N4O8 — CID 162517662

About 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid

2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid (PubChem CID 162517662) has the molecular formula C42H36Cl2N4O8 and a molecular weight of 795.68 g/mol. Its IUPAC name is 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid
• PubChem CID: 162517662
• Molecular Formula: C42H36Cl2N4O8
• Molecular Weight: 795.68 g/mol
• Exact Mass: 794.19
• IUPAC Name: 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid
• SMILES: O=C(O)COCCCOc1ccc(-c2c3nc(c(Cl)c4ccc([nH]4)c(-c4ccc(OCCCOCC(=O)O)cc4)c4nc(c(Cl)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C42H36Cl2N4O8/c43-41-33-15-11-29(45-33)39(25-3-7-27(8-4-25)55-21-1-19-53-23-37(49)50)30-12-16-34(46-30)42(44)36-18-14-32(48-36)40(31-13-17-35(41)47-31)26-5-9-28(10-6-26)56-22-2-20-54-24-38(51)52/h3-18,45,48H,1-2,19-24H2,(H,49,50)(H,51,52)/b39-29-,39-30-,40-31-,40-32-,41-33+,41-35+,42-34+,42-36+
• InChIKey: CVULVXDPPGUNCQ-OANFQYDCSA-N
• XLogP: 9.04
• TPSA: 168.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.68
LogP ≤ 5	9.04
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 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid?

The IUPAC name of 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid (CID 162517662) is 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid.

What is the SMILES notation for 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid?

The canonical SMILES for 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid is O=C(O)COCCCOc1ccc(-c2c3nc(c(Cl)c4ccc([nH]4)c(-c4ccc(OCCCOCC(=O)O)cc4)c4nc(c(Cl)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid?

The InChIKey is CVULVXDPPGUNCQ-OANFQYDCSA-N. The full InChI is InChI=1S/C42H36Cl2N4O8/c43-41-33-15-11-29(45-33)39(25-3-7-27(8-4-25)55-21-1-19-53-23-37(49)50)30-12-16-34(46-30)42(44)36-18-14-32(48-36)40(31-13-17-35(41)47-31)26-5-9-28(10-6-26)56-22-2-20-54-24-38(51)52/h3-18,45,48H,1-2,19-24H2,(H,49,50)(H,51,52)/b39-29-,39-30-,40-31-,40-32-,41-33+,41-35+,42-34+,42-36+.

What are the key properties of 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid?

2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid has a molecular weight of 795.68 g/mol, XLogP of 9.04, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid is sourced from PubChem (CID 162517662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).