2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate

C120H160O15 — CID 102089423

About 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate

2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate (PubChem CID 102089423) has the molecular formula C120H160O15 and a molecular weight of 1842.58 g/mol. Its IUPAC name is 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate
• PubChem CID: 102089423
• Molecular Formula: C120H160O15
• Molecular Weight: 1842.58 g/mol
• Exact Mass: 1841.18
• IUPAC Name: 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate
• SMILES: CCCCCCCCCCCCOc1ccc(COc2ccc(COc3ccc(COc4cc(OCc5ccc(OCc6ccc(OCc7ccc(OCCCCCCCCCCCC)cc7)c(OCc7ccc(OCCCCCCCCCCCC)cc7)c6)cc5)cc(-c5ccc(C(=O)OCCOC)cc5)c4)cc3)cc2OCc2ccc(OCCCCCCCCCCCC)cc2)cc1
• InChI: InChI=1S/C120H160O15/c1-6-10-14-18-22-26-30-34-38-42-78-123-108-64-46-99(47-65-108)91-132-116-76-58-103(84-118(116)134-93-101-50-68-110(69-51-101)125-80-44-40-36-32-28-24-20-16-12-8-3)95-128-112-72-54-97(55-73-112)89-130-114-86-107(105-60-62-106(63-61-105)120(121)127-83-82-122-5)87-115(88-114)131-90-98-56-74-113(75-57-98)129-96-104-59-77-117(133-92-100-48-66-109(67-49-100)124-79-43-39-35-31-27-23-19-15-11-7-2)119(85-104)135-94-102-52-70-111(71-53-102)126-81-45-41-37-33-29-25-21-17-13-9-4/h46-77,84-88H,6-45,78-83,89-96H2,1-5H3
• InChIKey: NQAYSLGUCCAISU-UHFFFAOYSA-N
• XLogP: 32.99
• TPSA: 146.29 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 77
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.58
LogP ≤ 5	32.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate?

The IUPAC name of 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate (CID 102089423) is 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate.

What is the SMILES notation for 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate?

The canonical SMILES for 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate is CCCCCCCCCCCCOc1ccc(COc2ccc(COc3ccc(COc4cc(OCc5ccc(OCc6ccc(OCc7ccc(OCCCCCCCCCCCC)cc7)c(OCc7ccc(OCCCCCCCCCCCC)cc7)c6)cc5)cc(-c5ccc(C(=O)OCCOC)cc5)c4)cc3)cc2OCc2ccc(OCCCCCCCCCCCC)cc2)cc1.

What is the InChIKey of 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate?

The InChIKey is NQAYSLGUCCAISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H160O15/c1-6-10-14-18-22-26-30-34-38-42-78-123-108-64-46-99(47-65-108)91-132-116-76-58-103(84-118(116)134-93-101-50-68-110(69-51-101)125-80-44-40-36-32-28-24-20-16-12-8-3)95-128-112-72-54-97(55-73-112)89-130-114-86-107(105-60-62-106(63-61-105)120(121)127-83-82-122-5)87-115(88-114)131-90-98-56-74-113(75-57-98)129-96-104-59-77-117(133-92-100-48-66-109(67-49-100)124-79-43-39-35-31-27-23-19-15-11-7-2)119(85-104)135-94-102-52-70-111(71-53-102)126-81-45-41-37-33-29-25-21-17-13-9-4/h46-77,84-88H,6-45,78-83,89-96H2,1-5H3.

What are the key properties of 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate?

2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate has a molecular weight of 1842.58 g/mol, XLogP of 32.99, 77 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate is sourced from PubChem (CID 102089423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).