[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate

C109H124O20 — CID 102574900

IUPAC[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCOc6ccc(C(=O)Oc7ccc(C(=O)Oc8cccc(OC(=O)c9ccc(OC(=O)c%10ccc(OCCCCCCCCCCCCCCCCCC)cc%10)cc9)c8)cc7)cc6)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C109H124O20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-76-118-90-60-44-82(45-61-90)102(110)122-94-68-52-86(53-69-94)106(114)126-98-40-38-42-100(80-98)128-108(116)88-56-72-96(73-57-88)124-104(112)84-48-64-92(65-49-84)120-78-36-33-37-79-121-93-66-50-85(51-67-93)105(113)125-97-74-58-89(59-75-97)109(117)129-101-43-39-41-99(81-101)127-107(115)87-54-70-95(71-55-87)123-103(111)83-46-62-91(63-47-83)119-77-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-75,80-81H,3-37,76-79H2,1-2H3
InChIKeyWTUTTXSDLHPFDY-UHFFFAOYSA-N
MW1754.17 g/mol
LogP27.35
Rot. Bonds60

About [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate

[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate (PubChem CID 102574900) has the molecular formula C109H124O20 and a molecular weight of 1754.17 g/mol. Its IUPAC name is [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate.

Molecular Properties

Compound Name[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
PubChem CID102574900
Molecular FormulaC109H124O20
Molecular Weight1754.17 g/mol
Exact Mass1752.87
IUPAC Name[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCOc6ccc(C(=O)Oc7ccc(C(=O)Oc8cccc(OC(=O)c9ccc(OC(=O)c%10ccc(OCCCCCCCCCCCCCCCCCC)cc%10)cc9)c8)cc7)cc6)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C109H124O20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-76-118-90-60-44-82(45-61-90)102(110)122-94-68-52-86(53-69-94)106(114)126-98-40-38-42-100(80-98)128-108(116)88-56-72-96(73-57-88)124-104(112)84-48-64-92(65-49-84)120-78-36-33-37-79-121-93-66-50-85(51-67-93)105(113)125-97-74-58-89(59-75-97)109(117)129-101-43-39-41-99(81-101)127-107(115)87-54-70-95(71-55-87)123-103(111)83-46-62-91(63-47-83)119-77-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-75,80-81H,3-37,76-79H2,1-2H3
InChIKeyWTUTTXSDLHPFDY-UHFFFAOYSA-N
XLogP27.35
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds60
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.17
LogP ≤ 527.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate with MolForge

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Related Compounds

[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate?
The IUPAC name of [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate (CID 102574900) is [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate.
What is the SMILES notation for [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate?
The canonical SMILES for [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCOc6ccc(C(=O)Oc7ccc(C(=O)Oc8cccc(OC(=O)c9ccc(OC(=O)c%10ccc(OCCCCCCCCCCCCCCCCCC)cc%10)cc9)c8)cc7)cc6)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate?
The InChIKey is WTUTTXSDLHPFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H124O20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-76-118-90-60-44-82(45-61-90)102(110)122-94-68-52-86(53-69-94)106(114)126-98-40-38-42-100(80-98)128-108(116)88-56-72-96(73-57-88)124-104(112)84-48-64-92(65-49-84)120-78-36-33-37-79-121-93-66-50-85(51-67-93)105(113)125-97-74-58-89(59-75-97)109(117)129-101-43-39-41-99(81-101)127-107(115)87-54-70-95(71-55-87)123-103(111)83-46-62-91(63-47-83)119-77-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-75,80-81H,3-37,76-79H2,1-2H3.
What are the key properties of [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate?
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate has a molecular weight of 1754.17 g/mol, XLogP of 27.35, 60 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate is sourced from PubChem (CID 102574900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).