methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate

C45H57N3O12 — CID 139257778

About methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate

methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate (PubChem CID 139257778) has the molecular formula C45H57N3O12 and a molecular weight of 831.96 g/mol. Its IUPAC name is methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate
• PubChem CID: 139257778
• Molecular Formula: C45H57N3O12
• Molecular Weight: 831.96 g/mol
• Exact Mass: 831.39
• IUPAC Name: methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate
• SMILES: COC(=O)c1ncccc1OCCCCCCOc1cc(OCCCCCCOc2cccnc2C(=O)OC)cc(OCCCCCCOc2cccnc2C(=O)OC)c1
• InChI: InChI=1S/C45H57N3O12/c1-52-43(49)40-37(19-16-22-46-40)58-28-13-7-4-10-25-55-34-31-35(56-26-11-5-8-14-29-59-38-20-17-23-47-41(38)44(50)53-2)33-36(32-34)57-27-12-6-9-15-30-60-39-21-18-24-48-42(39)45(51)54-3/h16-24,31-33H,4-15,25-30H2,1-3H3
• InChIKey: GIASQCOTXLDXNG-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 172.95 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.96
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate (CID 139257778) is methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate is COC(=O)c1ncccc1OCCCCCCOc1cc(OCCCCCCOc2cccnc2C(=O)OC)cc(OCCCCCCOc2cccnc2C(=O)OC)c1.

What is the InChIKey of methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate?

The InChIKey is GIASQCOTXLDXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N3O12/c1-52-43(49)40-37(19-16-22-46-40)58-28-13-7-4-10-25-55-34-31-35(56-26-11-5-8-14-29-59-38-20-17-23-47-41(38)44(50)53-2)33-36(32-34)57-27-12-6-9-15-30-60-39-21-18-24-48-42(39)45(51)54-3/h16-24,31-33H,4-15,25-30H2,1-3H3.

What are the key properties of methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate?

methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate has a molecular weight of 831.96 g/mol, XLogP of 8.29, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[3,5-bis[6-[(2-methoxycarbonyl-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylate is sourced from PubChem (CID 139257778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).