methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

C48H62N4O6 — CID 22213623

About methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 22213623) has the molecular formula C48H62N4O6 and a molecular weight of 791.05 g/mol. Its IUPAC name is methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 22213623
• Molecular Formula: C48H62N4O6
• Molecular Weight: 791.05 g/mol
• Exact Mass: 790.47
• IUPAC Name: methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• SMILES: COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)OC)=C5C)c(C(C)OC1CCCCC1)c4C)c(C(C)OC1CCCCC1)c3C
• InChI: InChI=1S/C48H62N4O6/c1-27-35(19-21-45(53)55-7)41-26-42-36(20-22-46(54)56-8)28(2)38(50-42)24-43-48(32(6)58-34-17-13-10-14-18-34)30(4)40(52-43)25-44-47(29(3)39(51-44)23-37(27)49-41)31(5)57-33-15-11-9-12-16-33/h23-26,31-34,51-52H,9-22H2,1-8H3/b37-23-,38-24-,39-23-,40-25-,41-26-,42-26-,43-24-,44-25-
• InChIKey: YZRYPMBXAVSCND-JHKSQDDPSA-N
• XLogP: 11.52
• TPSA: 128.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.05
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (CID 22213623) is methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)OC)=C5C)c(C(C)OC1CCCCC1)c4C)c(C(C)OC1CCCCC1)c3C.

What is the InChIKey of methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The InChIKey is YZRYPMBXAVSCND-JHKSQDDPSA-N. The full InChI is InChI=1S/C48H62N4O6/c1-27-35(19-21-45(53)55-7)41-26-42-36(20-22-46(54)56-8)28(2)38(50-42)24-43-48(32(6)58-34-17-13-10-14-18-34)30(4)40(52-43)25-44-47(29(3)39(51-44)23-37(27)49-41)31(5)57-33-15-11-9-12-16-33/h23-26,31-34,51-52H,9-22H2,1-8H3/b37-23-,38-24-,39-23-,40-25-,41-26-,42-26-,43-24-,44-25-.

What are the key properties of methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 791.05 g/mol, XLogP of 11.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 22213623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).