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

C38H46N4O6 — CID 58091956

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

methyl 3-[18-(3-formyloxypropyl)-7,12-bis(1-methoxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 58091956) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is methyl 3-[18-(3-formyloxypropyl)-7,12-bis(1-methoxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[18-(3-formyloxypropyl)-7,12-bis(1-methoxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 58091956
• Molecular Formula: C38H46N4O6
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.34
• IUPAC Name: methyl 3-[18-(3-formyloxypropyl)-7,12-bis(1-methoxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• SMILES: COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCCOC=O)=C5C)c(C)c4C(C)OC)c(C)c3C(C)OC
• InChI: InChI=1S/C38H46N4O6/c1-20-26(11-10-14-48-19-43)32-18-33-27(12-13-36(44)47-9)21(2)29(40-33)16-34-38(25(6)46-8)23(4)31(42-34)17-35-37(24(5)45-7)22(3)30(41-35)15-28(20)39-32/h15-19,24-25,41-42H,10-14H2,1-9H3/b28-15-,29-16-,30-15-,31-17-,32-18-,33-18-,34-16-,35-17-
• InChIKey: GLKQEQOQSIRMAE-IMTJAKLVSA-N
• XLogP: 8.11
• TPSA: 128.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[18-(3-formyloxypropyl)-7,12-bis(1-methoxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (CID 58091956) is methyl 3-[18-(3-formyloxypropyl)-7,12-bis(1-methoxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

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

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

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

The InChIKey is GLKQEQOQSIRMAE-IMTJAKLVSA-N. The full InChI is InChI=1S/C38H46N4O6/c1-20-26(11-10-14-48-19-43)32-18-33-27(12-13-36(44)47-9)21(2)29(40-33)16-34-38(25(6)46-8)23(4)31(42-34)17-35-37(24(5)45-7)22(3)30(41-35)15-28(20)39-32/h15-19,24-25,41-42H,10-14H2,1-9H3/b28-15-,29-16-,30-15-,31-17-,32-18-,33-18-,34-16-,35-17-.

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

methyl 3-[18-(3-formyloxypropyl)-7,12-bis(1-methoxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 654.81 g/mol, XLogP of 8.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[18-(3-formyloxypropyl)-7,12-bis(1-methoxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 58091956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).