methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate

C43H48N4O6 — CID 135528221

About methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate

methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate (PubChem CID 135528221) has the molecular formula C43H48N4O6 and a molecular weight of 716.88 g/mol. Its IUPAC name is methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
• PubChem CID: 135528221
• Molecular Formula: C43H48N4O6
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.36
• IUPAC Name: methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=C(O)C(C)(CC)/C(=C/2c2ccc(OC)cc2)N4)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C
• InChI: InChI=1S/C43H48N4O6/c1-10-28-25(5)40-39(26-12-14-27(51-7)15-13-26)41-43(6,11-2)42(50)36(47-41)21-32-24(4)30(17-19-38(49)53-9)35(45-32)22-34-29(16-18-37(48)52-8)23(3)31(44-34)20-33(28)46-40/h12-15,20-22,47,50H,10-11,16-19H2,1-9H3/b32-21-,33-20-,34-22-,41-39-
• InChIKey: GFCKKDROSJCYJK-OPNMMOCNSA-N
• XLogP: 8.49
• TPSA: 131.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate (CID 135528221) is methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=C(O)C(C)(CC)/C(=C/2c2ccc(OC)cc2)N4)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C.

What is the InChIKey of methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The InChIKey is GFCKKDROSJCYJK-OPNMMOCNSA-N. The full InChI is InChI=1S/C43H48N4O6/c1-10-28-25(5)40-39(26-12-14-27(51-7)15-13-26)41-43(6,11-2)42(50)36(47-41)21-32-24(4)30(17-19-38(49)53-9)35(45-32)22-34-29(16-18-37(48)52-8)23(3)31(44-34)20-33(28)46-40/h12-15,20-22,47,50H,10-11,16-19H2,1-9H3/b32-21-,33-20-,34-22-,41-39-.

What are the key properties of methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate has a molecular weight of 716.88 g/mol, XLogP of 8.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-10-(4-methoxyphenyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 135528221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).