4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid

C117H154O14 — CID 102089422

About 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid

4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid (PubChem CID 102089422) has the molecular formula C117H154O14 and a molecular weight of 1784.50 g/mol. Its IUPAC name is 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid
• PubChem CID: 102089422
• Molecular Formula: C117H154O14
• Molecular Weight: 1784.50 g/mol
• Exact Mass: 1783.13
• IUPAC Name: 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid
• SMILES: CCCCCCCCCCCCOc1ccc(COc2ccc(COc3ccc(COc4cc(OCc5ccc(OCc6ccc(OCc7ccc(OCCCCCCCCCCCC)cc7)c(OCc7ccc(OCCCCCCCCCCCC)cc7)c6)cc5)cc(-c5ccc(C(=O)O)cc5)c4)cc3)cc2OCc2ccc(OCCCCCCCCCCCC)cc2)cc1
• InChI: InChI=1S/C117H154O14/c1-5-9-13-17-21-25-29-33-37-41-77-120-105-63-45-96(46-64-105)88-128-113-75-57-100(81-115(113)130-90-98-49-67-107(68-50-98)122-79-43-39-35-31-27-23-19-15-11-7-3)92-124-109-71-53-94(54-72-109)86-126-111-83-104(102-59-61-103(62-60-102)117(118)119)84-112(85-111)127-87-95-55-73-110(74-56-95)125-93-101-58-76-114(129-89-97-47-65-106(66-48-97)121-78-42-38-34-30-26-22-18-14-10-6-2)116(82-101)131-91-99-51-69-108(70-52-99)123-80-44-40-36-32-28-24-20-16-12-8-4/h45-76,81-85H,5-44,77-80,86-93H2,1-4H3,(H,118,119)
• InChIKey: YIHMZZMKXCHJHC-UHFFFAOYSA-N
• XLogP: 32.88
• TPSA: 148.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 74
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.50
LogP ≤ 5	32.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid (CID 102089422) is 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid.

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

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

What is the InChIKey of 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid?

The InChIKey is YIHMZZMKXCHJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H154O14/c1-5-9-13-17-21-25-29-33-37-41-77-120-105-63-45-96(46-64-105)88-128-113-75-57-100(81-115(113)130-90-98-49-67-107(68-50-98)122-79-43-39-35-31-27-23-19-15-11-7-3)92-124-109-71-53-94(54-72-109)86-126-111-83-104(102-59-61-103(62-60-102)117(118)119)84-112(85-111)127-87-95-55-73-110(74-56-95)125-93-101-58-76-114(129-89-97-47-65-106(66-48-97)121-78-42-38-34-30-26-22-18-14-10-6-2)116(82-101)131-91-99-51-69-108(70-52-99)123-80-44-40-36-32-28-24-20-16-12-8-4/h45-76,81-85H,5-44,77-80,86-93H2,1-4H3,(H,118,119).

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

4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid has a molecular weight of 1784.50 g/mol, XLogP of 32.88, 74 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 102089422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).