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

C35H36N4O2 — CID 163385134

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

3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 163385134) has the molecular formula C35H36N4O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 163385134
• Molecular Formula: C35H36N4O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.28
• IUPAC Name: 3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: C=CCCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(C)c4C=C)c(C)c3C=C
• InChI: InChI=1S/C35H36N4O2/c1-8-11-12-25-21(6)30-17-32-24(10-3)20(5)29(37-32)16-31-23(9-2)19(4)27(36-31)15-28-22(7)26(13-14-35(40)41)34(38-28)18-33(25)39-30/h8-10,15-18,36-37H,1-3,11-14H2,4-7H3,(H,40,41)/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-
• InChIKey: DRCKKFXISXIHBK-MFBGAUBSSA-N
• XLogP: 8.91
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 163385134) is 3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is C=CCCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(C)c4C=C)c(C)c3C=C.

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

The InChIKey is DRCKKFXISXIHBK-MFBGAUBSSA-N. The full InChI is InChI=1S/C35H36N4O2/c1-8-11-12-25-21(6)30-17-32-24(10-3)20(5)29(37-32)16-31-23(9-2)19(4)27(36-31)15-28-22(7)26(13-14-35(40)41)34(38-28)18-33(25)39-30/h8-10,15-18,36-37H,1-3,11-14H2,4-7H3,(H,40,41)/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-.

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

3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 544.70 g/mol, XLogP of 8.91, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 163385134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).