methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate

C125H194O53 — CID 102291539

About methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate

methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate (PubChem CID 102291539) has the molecular formula C125H194O53 and a molecular weight of 2544.87 g/mol. Its IUPAC name is methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate
• PubChem CID: 102291539
• Molecular Formula: C125H194O53
• Molecular Weight: 2544.87 g/mol
• Exact Mass: 2543.25
• IUPAC Name: methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate
• SMILES: COCCOCCOc1cc(COc2cc(COc3c(OCc4cc(OCCOCCOC)c(OCCOCCOC)c(OCCOCCOC)c4)cc(C(=O)OC)cc3OCc3cc(OCCOCCOC)c(OCCOCCOC)c(OCCOCCOC)c3)cc(OCc3cc(OCCOCCOC)c(OCCOCCOC)c(OCCOCCOC)c3)c2OCc2cc(OCCOCCOC)c(OCCOCCOC)c(OCCOCCOC)c2)cc(OCCOCCOC)c1OCCOCCOC
• InChI: InChI=1S/C125H194O53/c1-127-17-32-143-47-62-158-104-77-97(78-105(159-63-48-144-33-18-128-2)118(104)168-72-57-153-42-27-137-11)91-173-114-87-102(88-115(174-92-98-79-106(160-64-49-145-34-19-129-3)119(169-73-58-154-43-28-138-12)107(80-98)161-65-50-146-35-20-130-4)123(114)177-95-101-85-112(166-70-55-151-40-25-135-9)122(172-76-61-157-46-31-141-15)113(86-101)167-71-56-152-41-26-136-10)96-178-124-116(175-93-99-81-108(162-66-51-147-36-21-131-5)120(170-74-59-155-44-29-139-13)109(82-99)163-67-52-148-37-22-132-6)89-103(125(126)142-16)90-117(124)176-94-100-83-110(164-68-53-149-38-23-133-7)121(171-75-60-156-45-30-140-14)111(84-100)165-69-54-150-39-24-134-8/h77-90H,17-76,91-96H2,1-16H3
• InChIKey: RFPMQKQTNXHOHR-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 497.03 Ų
• H-Bond Acceptors: 53
• Rotatable Bonds: 124
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2544.87
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate?

The IUPAC name of methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate (CID 102291539) is methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate.

What is the SMILES notation for methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate?

The canonical SMILES for methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate is COCCOCCOc1cc(COc2cc(COc3c(OCc4cc(OCCOCCOC)c(OCCOCCOC)c(OCCOCCOC)c4)cc(C(=O)OC)cc3OCc3cc(OCCOCCOC)c(OCCOCCOC)c(OCCOCCOC)c3)cc(OCc3cc(OCCOCCOC)c(OCCOCCOC)c(OCCOCCOC)c3)c2OCc2cc(OCCOCCOC)c(OCCOCCOC)c(OCCOCCOC)c2)cc(OCCOCCOC)c1OCCOCCOC.

What is the InChIKey of methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate?

The InChIKey is RFPMQKQTNXHOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H194O53/c1-127-17-32-143-47-62-158-104-77-97(78-105(159-63-48-144-33-18-128-2)118(104)168-72-57-153-42-27-137-11)91-173-114-87-102(88-115(174-92-98-79-106(160-64-49-145-34-19-129-3)119(169-73-58-154-43-28-138-12)107(80-98)161-65-50-146-35-20-130-4)123(114)177-95-101-85-112(166-70-55-151-40-25-135-9)122(172-76-61-157-46-31-141-15)113(86-101)167-71-56-152-41-26-136-10)96-178-124-116(175-93-99-81-108(162-66-51-147-36-21-131-5)120(170-74-59-155-44-29-139-13)109(82-99)163-67-52-148-37-22-132-6)89-103(125(126)142-16)90-117(124)176-94-100-83-110(164-68-53-149-38-23-133-7)121(171-75-60-156-45-30-140-14)111(84-100)165-69-54-150-39-24-134-8/h77-90H,17-76,91-96H2,1-16H3.

What are the key properties of methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate?

methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate has a molecular weight of 2544.87 g/mol, XLogP of 11.57, 124 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate is sourced from PubChem (CID 102291539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).