methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate

C44H50N4O7 — CID 135480449

About methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate

methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate (PubChem CID 135480449) has the molecular formula C44H50N4O7 and a molecular weight of 746.90 g/mol. Its IUPAC name is methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
• PubChem CID: 135480449
• Molecular Formula: C44H50N4O7
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.37
• IUPAC Name: methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-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/2c2cc(OC)cc(OC)c2)N4)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C
• InChI: InChI=1S/C44H50N4O7/c1-11-29-25(5)41-40(26-17-27(52-7)19-28(18-26)53-8)42-44(6,12-2)43(51)37(48-42)21-33-24(4)31(14-16-39(50)55-10)36(46-33)22-35-30(13-15-38(49)54-9)23(3)32(45-35)20-34(29)47-41/h17-22,48,51H,11-16H2,1-10H3/b33-21-,34-20-,35-22-,42-40-
• InChIKey: KZLAGKXGWPYHPG-OBKAAZOQSA-N
• XLogP: 8.50
• TPSA: 140.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate (CID 135480449) is methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-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/2c2cc(OC)cc(OC)c2)N4)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C.

What is the InChIKey of methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The InChIKey is KZLAGKXGWPYHPG-OBKAAZOQSA-N. The full InChI is InChI=1S/C44H50N4O7/c1-11-29-25(5)41-40(26-17-27(52-7)19-28(18-26)53-8)42-44(6,12-2)43(51)37(48-42)21-33-24(4)31(14-16-39(50)55-10)36(46-33)22-35-30(13-15-38(49)54-9)23(3)32(45-35)20-34(29)47-41/h17-22,48,51H,11-16H2,1-10H3/b33-21-,34-20-,35-22-,42-40-.

What are the key properties of methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate has a molecular weight of 746.90 g/mol, XLogP of 8.50, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[10-(3,5-dimethoxyphenyl)-8,13-diethyl-7-hydroxy-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 135480449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).