methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate

C44H50N4O6 — CID 10700129

About methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate

methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 10700129) has the molecular formula C44H50N4O6 and a molecular weight of 730.91 g/mol. Its IUPAC name is methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 10700129
• Molecular Formula: C44H50N4O6
• Molecular Weight: 730.91 g/mol
• Exact Mass: 730.37
• IUPAC Name: methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
• SMILES: CCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2cc(OC)ccc2OC)C(C)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C
• InChI: InChI=1S/C44H50N4O6/c1-11-28-25(5)43-42(32-19-27(51-7)13-16-39(32)52-8)44-26(6)29(12-2)36(48-44)21-34-24(4)31(15-18-41(50)54-10)38(46-34)22-37-30(14-17-40(49)53-9)23(3)33(45-37)20-35(28)47-43/h13,16,19-22,45-46H,11-12,14-15,17-18H2,1-10H3/b33-20-,34-21-,35-20-,36-21-,37-22-,38-22-,43-42-,44-42-
• InChIKey: WORMFSZPHFYERQ-AMASXFNZSA-N
• XLogP: 9.51
• TPSA: 128.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.91
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate (CID 10700129) is methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate is CCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2cc(OC)ccc2OC)C(C)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.

What is the InChIKey of methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?

The InChIKey is WORMFSZPHFYERQ-AMASXFNZSA-N. The full InChI is InChI=1S/C44H50N4O6/c1-11-28-25(5)43-42(32-19-27(51-7)13-16-39(32)52-8)44-26(6)29(12-2)36(48-44)21-34-24(4)31(15-18-41(50)54-10)38(46-34)22-37-30(14-17-40(49)53-9)23(3)33(45-37)20-35(28)47-43/h13,16,19-22,45-46H,11-12,14-15,17-18H2,1-10H3/b33-20-,34-21-,35-20-,36-21-,37-22-,38-22-,43-42-,44-42-.

What are the key properties of methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?

methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 730.91 g/mol, XLogP of 9.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 10700129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).