methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate

C78H120O16P2 — CID 59498726

About methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate

methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate (PubChem CID 59498726) has the molecular formula C78H120O16P2 and a molecular weight of 1375.75 g/mol. Its IUPAC name is methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate
• PubChem CID: 59498726
• Molecular Formula: C78H120O16P2
• Molecular Weight: 1375.75 g/mol
• Exact Mass: 1374.81
• IUPAC Name: methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate
• SMILES: COC(=O)CCc1cc(C(C)(C)C)c(OP(OCCOCCOCCOP(Oc2cc(C(C)(C)C)c(CCC(=O)OC)cc2C(C)(C)C)Oc2cc(C(C)(C)C)c(CCC(=O)OC)cc2C(C)(C)C)Oc2cc(C(C)(C)C)c(CCC(=O)OC)cc2C(C)(C)C)cc1C(C)(C)C
• InChI: InChI=1S/C78H120O16P2/c1-71(2,3)55-47-63(59(75(13,14)15)43-51(55)29-33-67(79)83-25)91-95(92-64-48-56(72(4,5)6)52(30-34-68(80)84-26)44-60(64)76(16,17)18)89-41-39-87-37-38-88-40-42-90-96(93-65-49-57(73(7,8)9)53(31-35-69(81)85-27)45-61(65)77(19,20)21)94-66-50-58(74(10,11)12)54(32-36-70(82)86-28)46-62(66)78(22,23)24/h43-50H,29-42H2,1-28H3
• InChIKey: ZJQJTEHWMXOUCT-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 179.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.75
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate?

The IUPAC name of methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate (CID 59498726) is methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate.

What is the SMILES notation for methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate?

The canonical SMILES for methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate is COC(=O)CCc1cc(C(C)(C)C)c(OP(OCCOCCOCCOP(Oc2cc(C(C)(C)C)c(CCC(=O)OC)cc2C(C)(C)C)Oc2cc(C(C)(C)C)c(CCC(=O)OC)cc2C(C)(C)C)Oc2cc(C(C)(C)C)c(CCC(=O)OC)cc2C(C)(C)C)cc1C(C)(C)C.

What is the InChIKey of methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate?

The InChIKey is ZJQJTEHWMXOUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H120O16P2/c1-71(2,3)55-47-63(59(75(13,14)15)43-51(55)29-33-67(79)83-25)91-95(92-64-48-56(72(4,5)6)52(30-34-68(80)84-26)44-60(64)76(16,17)18)89-41-39-87-37-38-88-40-42-90-96(93-65-49-57(73(7,8)9)53(31-35-69(81)85-27)45-61(65)77(19,20)21)94-66-50-58(74(10,11)12)54(32-36-70(82)86-28)46-62(66)78(22,23)24/h43-50H,29-42H2,1-28H3.

What are the key properties of methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate?

methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate has a molecular weight of 1375.75 g/mol, XLogP of 18.62, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate is sourced from PubChem (CID 59498726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).