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

C43H56N4O4 — CID 10508854

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

methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 10508854) has the molecular formula C43H56N4O4 and a molecular weight of 692.94 g/mol. Its IUPAC name is methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 10508854
• Molecular Formula: C43H56N4O4
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.43
• IUPAC Name: methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
• SMILES: CCCCCCCc1c2nc(cc3[nH]c(cc4[nH]c(cc5nc1C(C)=C5CC)c(C)c4CCC(=O)OC)c(CCC(=O)OC)c3C)C(CC)=C2C
• InChI: InChI=1S/C43H56N4O4/c1-10-13-14-15-16-17-33-42-27(6)29(11-2)36(46-42)22-34-25(4)31(18-20-40(48)50-8)38(44-34)24-39-32(19-21-41(49)51-9)26(5)35(45-39)23-37-30(12-3)28(7)43(33)47-37/h22-24,44-45H,10-21H2,1-9H3/b34-22-,35-23-,36-22-,37-23-,38-24-,39-24-,42-33-,43-33-
• InChIKey: OOHZFRRKNUGPQM-QWJYDQMKSA-N
• XLogP: 10.34
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate (CID 10508854) is methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate.

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

The canonical SMILES for methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate is CCCCCCCc1c2nc(cc3[nH]c(cc4[nH]c(cc5nc1C(C)=C5CC)c(C)c4CCC(=O)OC)c(CCC(=O)OC)c3C)C(CC)=C2C.

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

The InChIKey is OOHZFRRKNUGPQM-QWJYDQMKSA-N. The full InChI is InChI=1S/C43H56N4O4/c1-10-13-14-15-16-17-33-42-27(6)29(11-2)36(46-42)22-34-25(4)31(18-20-40(48)50-8)38(44-34)24-39-32(19-21-41(49)51-9)26(5)35(45-39)23-37-30(12-3)28(7)43(33)47-37/h22-24,44-45H,10-21H2,1-9H3/b34-22-,35-23-,36-22-,37-23-,38-24-,39-24-,42-33-,43-33-.

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

methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 692.94 g/mol, XLogP of 10.34, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 10508854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).