3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C34H36N4O4 — CID 58969735

About 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 58969735) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 58969735
• Molecular Formula: C34H36N4O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.27
• IUPAC Name: 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCOCO)=C4C)c(C)c3C=C
• InChI: InChI=1S/C34H36N4O4/c1-7-22-18(3)26-13-27-21(6)25(11-12-42-17-39)33(37-27)16-32-24(9-10-34(40)41)20(5)29(38-32)15-31-23(8-2)19(4)28(36-31)14-30(22)35-26/h7-8,13-16,35-36,39H,1-2,9-12,17H2,3-6H3,(H,40,41)/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-
• InChIKey: UBOZWNOICPRUIW-NVCPKAQJSA-N
• XLogP: 7.30
• TPSA: 124.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 58969735) is 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCOCO)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is UBOZWNOICPRUIW-NVCPKAQJSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-7-22-18(3)26-13-27-21(6)25(11-12-42-17-39)33(37-27)16-32-24(9-10-34(40)41)20(5)29(38-32)15-31-23(8-2)19(4)28(36-31)14-30(22)35-26/h7-8,13-16,35-36,39H,1-2,9-12,17H2,3-6H3,(H,40,41)/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-.

What are the key properties of 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 564.69 g/mol, XLogP of 7.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 58969735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).