methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate

C38H40N4O6 — CID 163121799

About methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate

methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate (PubChem CID 163121799) has the molecular formula C38H40N4O6 and a molecular weight of 648.76 g/mol. Its IUPAC name is methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate
• PubChem CID: 163121799
• Molecular Formula: C38H40N4O6
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.29
• IUPAC Name: methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CCC(=O)OC)C(CCC(=O)OC)=C3C)C(CCC(=O)OC)=C1C
• InChI: InChI=1S/C38H40N4O6/c1-9-24-20(2)28-16-29-21(3)26(11-14-37(44)47-7)34(40-29)19-35-27(12-15-38(45)48-8)23(5)31(42-35)18-33-25(10-13-36(43)46-6)22(4)30(41-33)17-32(24)39-28/h9,16-19H,1,10-15H2,2-8H3/b28-16-,29-16-,30-17-,31-18-,32-17-,33-18-,34-19-,35-19-
• InChIKey: BUCJDGRMOLXRGL-ISRSUVRUSA-N
• XLogP: 6.67
• TPSA: 128.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate (CID 163121799) is methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CCC(=O)OC)C(CCC(=O)OC)=C3C)C(CCC(=O)OC)=C1C.

What is the InChIKey of methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate?

The InChIKey is BUCJDGRMOLXRGL-ISRSUVRUSA-N. The full InChI is InChI=1S/C38H40N4O6/c1-9-24-20(2)28-16-29-21(3)26(11-14-37(44)47-7)34(40-29)19-35-27(12-15-38(45)48-8)23(5)31(42-35)18-33-25(10-13-36(43)46-6)22(4)30(41-33)17-32(24)39-28/h9,16-19H,1,10-15H2,2-8H3/b28-16-,29-16-,30-17-,31-18-,32-17-,33-18-,34-19-,35-19-.

What are the key properties of methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate?

methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate has a molecular weight of 648.76 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate is sourced from PubChem (CID 163121799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).