[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate

C105H112F4O20 — CID 102090337

About [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate

[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate (PubChem CID 102090337) has the molecular formula C105H112F4O20 and a molecular weight of 1770.02 g/mol. Its IUPAC name is [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate.

Molecular Properties

• Compound Name: [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
• PubChem CID: 102090337
• Molecular Formula: C105H112F4O20
• Molecular Weight: 1770.02 g/mol
• Exact Mass: 1768.77
• IUPAC Name: [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
• SMILES: CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCOc6ccc(C(=O)Oc7ccc(C(=O)Oc8ccc(OC(=O)c9ccc(OC(=O)c%10ccc(OCCCCCCCCCCCCCC)c(F)c%10)cc9)cc8)c(F)c7)cc6)cc5)cc4F)cc3)cc2)cc1F
• InChI: InChI=1S/C105H112F4O20/c1-3-5-7-9-11-13-15-17-19-22-28-32-68-120-96-64-42-78(70-94(96)108)102(114)124-82-48-38-76(39-49-82)98(110)122-84-52-56-86(57-53-84)126-104(116)90-62-60-88(72-92(90)106)128-100(112)74-34-44-80(45-35-74)118-66-30-26-24-21-25-27-31-67-119-81-46-36-75(37-47-81)101(113)129-89-61-63-91(93(107)73-89)105(117)127-87-58-54-85(55-59-87)123-99(111)77-40-50-83(51-41-77)125-103(115)79-43-65-97(95(109)71-79)121-69-33-29-23-20-18-16-14-12-10-8-6-4-2/h34-65,70-73H,3-33,66-69H2,1-2H3
• InChIKey: SMVJCCUWKCNVGU-UHFFFAOYSA-N
• XLogP: 26.34
• TPSA: 247.32 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 56
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1770.02
LogP ≤ 5	26.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?

The IUPAC name of [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate (CID 102090337) is [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate.

What is the SMILES notation for [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?

The canonical SMILES for [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCOc6ccc(C(=O)Oc7ccc(C(=O)Oc8ccc(OC(=O)c9ccc(OC(=O)c%10ccc(OCCCCCCCCCCCCCC)c(F)c%10)cc9)cc8)c(F)c7)cc6)cc5)cc4F)cc3)cc2)cc1F.

What is the InChIKey of [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?

The InChIKey is SMVJCCUWKCNVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H112F4O20/c1-3-5-7-9-11-13-15-17-19-22-28-32-68-120-96-64-42-78(70-94(96)108)102(114)124-82-48-38-76(39-49-82)98(110)122-84-52-56-86(57-53-84)126-104(116)90-62-60-88(72-92(90)106)128-100(112)74-34-44-80(45-35-74)118-66-30-26-24-21-25-27-31-67-119-81-46-36-75(37-47-81)101(113)129-89-61-63-91(93(107)73-89)105(117)127-87-58-54-85(55-59-87)123-99(111)77-40-50-83(51-41-77)125-103(115)79-43-65-97(95(109)71-79)121-69-33-29-23-20-18-16-14-12-10-8-6-4-2/h34-65,70-73H,3-33,66-69H2,1-2H3.

What are the key properties of [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?

[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate has a molecular weight of 1770.02 g/mol, XLogP of 26.34, 56 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate is sourced from PubChem (CID 102090337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).