[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate

C64H70O15 — CID 101210044

IUPAC[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)COC[C@H](C)OC(=O)c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C64H70O15/c1-5-7-9-11-13-15-41-72-53-29-17-49(18-30-53)61(67)76-57-37-25-51(26-38-57)63(69)78-55-33-21-47(22-34-55)59(65)74-45(3)43-71-44-46(4)75-60(66)48-23-35-56(36-24-48)79-64(70)52-27-39-58(40-28-52)77-62(68)50-19-31-54(32-20-50)73-42-16-14-12-10-8-6-2/h17-40,45-46H,5-16,41-44H2,1-4H3/t45-,46-/m0/s1
InChIKeyZLWXKEKSGSEZMX-ZYBCLOSLSA-N
MW1079.25 g/mol
LogP13.85
Rot. Bonds32

About [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate

[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate (PubChem CID 101210044) has the molecular formula C64H70O15 and a molecular weight of 1079.25 g/mol. Its IUPAC name is [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
PubChem CID101210044
Molecular FormulaC64H70O15
Molecular Weight1079.25 g/mol
Exact Mass1078.47
IUPAC Name[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)COC[C@H](C)OC(=O)c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C64H70O15/c1-5-7-9-11-13-15-41-72-53-29-17-49(18-30-53)61(67)76-57-37-25-51(26-38-57)63(69)78-55-33-21-47(22-34-55)59(65)74-45(3)43-71-44-46(4)75-60(66)48-23-35-56(36-24-48)79-64(70)52-27-39-58(40-28-52)77-62(68)50-19-31-54(32-20-50)73-42-16-14-12-10-8-6-2/h17-40,45-46H,5-16,41-44H2,1-4H3/t45-,46-/m0/s1
InChIKeyZLWXKEKSGSEZMX-ZYBCLOSLSA-N
XLogP13.85
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.25
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate with MolForge

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Related Compounds

[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102468847
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate?
The IUPAC name of [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate (CID 101210044) is [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)COC[C@H](C)OC(=O)c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate?
The InChIKey is ZLWXKEKSGSEZMX-ZYBCLOSLSA-N. The full InChI is InChI=1S/C64H70O15/c1-5-7-9-11-13-15-41-72-53-29-17-49(18-30-53)61(67)76-57-37-25-51(26-38-57)63(69)78-55-33-21-47(22-34-55)59(65)74-45(3)43-71-44-46(4)75-60(66)48-23-35-56(36-24-48)79-64(70)52-27-39-58(40-28-52)77-62(68)50-19-31-54(32-20-50)73-42-16-14-12-10-8-6-2/h17-40,45-46H,5-16,41-44H2,1-4H3/t45-,46-/m0/s1.
What are the key properties of [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate?
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate has a molecular weight of 1079.25 g/mol, XLogP of 13.85, 32 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate is sourced from PubChem (CID 101210044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).