2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate

C117H142F6N2O18 — CID 177493602

About 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate

2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 177493602) has the molecular formula C117H142F6N2O18 and a molecular weight of 1978.41 g/mol. Its IUPAC name is 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

• Compound Name: 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate
• PubChem CID: 177493602
• Molecular Formula: C117H142F6N2O18
• Molecular Weight: 1978.41 g/mol
• Exact Mass: 1977.02
• IUPAC Name: 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(OCCOCCOCCOc4cc(C(=O)OCCOCCOCCOC(=O)c5cc(-c6ccncc6)cc(-c6ccncc6)c5)cc(OCCOCCOCCOc5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)c(F)c5F)c4OCCOCCOCCOc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)c(F)c4F)c(F)c3F)cc2)CC1
• InChI: InChI=1S/C117H142F6N2O18/c1-4-7-10-13-83-16-22-86(23-17-83)89-28-34-94(35-29-89)101-40-43-104(112(121)109(101)118)136-70-62-128-54-56-131-65-73-139-107-81-100(117(127)143-77-69-135-61-60-134-68-76-142-116(126)99-79-97(92-46-50-124-51-47-92)78-98(80-99)93-48-52-125-53-49-93)82-108(140-74-66-132-57-55-129-63-71-137-105-44-41-102(110(119)113(105)122)95-36-30-90(31-37-95)87-24-18-84(19-25-87)14-11-8-5-2)115(107)141-75-67-133-59-58-130-64-72-138-106-45-42-103(111(120)114(106)123)96-38-32-91(33-39-96)88-26-20-85(21-27-88)15-12-9-6-3/h28-53,78-88H,4-27,54-77H2,1-3H3
• InChIKey: UYYDQMWENDIJKN-UHFFFAOYSA-N
• XLogP: 26.73
• TPSA: 207.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 64
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.41
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate?

The IUPAC name of 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate (CID 177493602) is 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate.

What is the SMILES notation for 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate?

The canonical SMILES for 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(OCCOCCOCCOc4cc(C(=O)OCCOCCOCCOC(=O)c5cc(-c6ccncc6)cc(-c6ccncc6)c5)cc(OCCOCCOCCOc5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)c(F)c5F)c4OCCOCCOCCOc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)c(F)c4F)c(F)c3F)cc2)CC1.

What is the InChIKey of 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate?

The InChIKey is UYYDQMWENDIJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H142F6N2O18/c1-4-7-10-13-83-16-22-86(23-17-83)89-28-34-94(35-29-89)101-40-43-104(112(121)109(101)118)136-70-62-128-54-56-131-65-73-139-107-81-100(117(127)143-77-69-135-61-60-134-68-76-142-116(126)99-79-97(92-46-50-124-51-47-92)78-98(80-99)93-48-52-125-53-49-93)82-108(140-74-66-132-57-55-129-63-71-137-105-44-41-102(110(119)113(105)122)95-36-30-90(31-37-95)87-24-18-84(19-25-87)14-11-8-5-2)115(107)141-75-67-133-59-58-130-64-72-138-106-45-42-103(111(120)114(106)123)96-38-32-91(33-39-96)88-26-20-85(21-27-88)15-12-9-6-3/h28-53,78-88H,4-27,54-77H2,1-3H3.

What are the key properties of 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate?

2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 1978.41 g/mol, XLogP of 26.73, 64 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3,5-dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 177493602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).