3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid

C60H63N3O12 — CID 102457697

About 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid

3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid (PubChem CID 102457697) has the molecular formula C60H63N3O12 and a molecular weight of 1018.17 g/mol. Its IUPAC name is 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid
• PubChem CID: 102457697
• Molecular Formula: C60H63N3O12
• Molecular Weight: 1018.17 g/mol
• Exact Mass: 1017.44
• IUPAC Name: 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ncccc1OCCCCCCOc1ccc(-c2cc(-c3ccc(OCCCCCCOc4cccnc4C(=O)O)cc3)cc(-c3ccc(OCCCCCCOc4cccnc4C(=O)O)cc3)c2)cc1
• InChI: InChI=1S/C60H63N3O12/c64-58(65)55-52(16-13-31-61-55)73-37-10-4-1-7-34-70-49-25-19-43(20-26-49)46-40-47(44-21-27-50(28-22-44)71-35-8-2-5-11-38-74-53-17-14-32-62-56(53)59(66)67)42-48(41-46)45-23-29-51(30-24-45)72-36-9-3-6-12-39-75-54-18-15-33-63-57(54)60(68)69/h13-33,40-42H,1-12,34-39H2,(H,64,65)(H,66,67)(H,68,69)
• InChIKey: MGSGUOBRYRFCJO-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 205.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.17
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid?

The IUPAC name of 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid (CID 102457697) is 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid is O=C(O)c1ncccc1OCCCCCCOc1ccc(-c2cc(-c3ccc(OCCCCCCOc4cccnc4C(=O)O)cc3)cc(-c3ccc(OCCCCCCOc4cccnc4C(=O)O)cc3)c2)cc1.

What is the InChIKey of 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid?

The InChIKey is MGSGUOBRYRFCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63N3O12/c64-58(65)55-52(16-13-31-61-55)73-37-10-4-1-7-34-70-49-25-19-43(20-26-49)46-40-47(44-21-27-50(28-22-44)71-35-8-2-5-11-38-74-53-17-14-32-62-56(53)59(66)67)42-48(41-46)45-23-29-51(30-24-45)72-36-9-3-6-12-39-75-54-18-15-33-63-57(54)60(68)69/h13-33,40-42H,1-12,34-39H2,(H,64,65)(H,66,67)(H,68,69).

What are the key properties of 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid?

3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid has a molecular weight of 1018.17 g/mol, XLogP of 13.02, 33 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[3,5-bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 102457697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).