[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate

C62H78O10 — CID 102071974

IUPAC[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C62H78O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-47-68-54-40-32-50(33-41-54)60(64)70-56-44-36-52(37-45-56)62(66)72-58-29-27-28-57(48-58)71-61(65)51-34-42-55(43-35-51)69-59(63)49-30-38-53(39-31-49)67-46-25-23-21-19-14-12-10-8-6-4-2/h27-45,48H,3-26,46-47H2,1-2H3
InChIKeyNKLVECPCFVFQSX-UHFFFAOYSA-N
MW983.30 g/mol
LogP16.72
Rot. Bonds36

About [4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate

[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate (PubChem CID 102071974) has the molecular formula C62H78O10 and a molecular weight of 983.30 g/mol. Its IUPAC name is [4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
PubChem CID102071974
Molecular FormulaC62H78O10
Molecular Weight983.30 g/mol
Exact Mass982.56
IUPAC Name[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C62H78O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-47-68-54-40-32-50(33-41-54)60(64)70-56-44-36-52(37-45-56)62(66)72-58-29-27-28-57(48-58)71-61(65)51-34-42-55(43-35-51)69-59(63)49-30-38-53(39-31-49)67-46-25-23-21-19-14-12-10-8-6-4-2/h27-45,48H,3-26,46-47H2,1-2H3
InChIKeyNKLVECPCFVFQSX-UHFFFAOYSA-N
XLogP16.72
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.30
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[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-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate (CID 102071974) is [4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate?
The InChIKey is NKLVECPCFVFQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H78O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-47-68-54-40-32-50(33-41-54)60(64)70-56-44-36-52(37-45-56)62(66)72-58-29-27-28-57(48-58)71-61(65)51-34-42-55(43-35-51)69-59(63)49-30-38-53(39-31-49)67-46-25-23-21-19-14-12-10-8-6-4-2/h27-45,48H,3-26,46-47H2,1-2H3.
What are the key properties of [4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate?
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate has a molecular weight of 983.30 g/mol, XLogP of 16.72, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 102071974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).