[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate

C69H82O11 — CID 102299008

IUPAC[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C69H82O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-51-75-59-39-31-55(32-40-59)66(71)79-63-47-35-57(36-48-63)68(73)77-61-43-27-53(28-44-61)65(70)54-29-45-62(46-30-54)78-69(74)58-37-49-64(50-38-58)80-67(72)56-33-41-60(42-34-56)76-52-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-50H,3-26,51-52H2,1-2H3
InChIKeyYMFJDSHJWMGPGY-UHFFFAOYSA-N
MW1087.40 g/mol
LogP17.95
Rot. Bonds38

About [4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate

[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate (PubChem CID 102299008) has the molecular formula C69H82O11 and a molecular weight of 1087.40 g/mol. Its IUPAC name is [4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
PubChem CID102299008
Molecular FormulaC69H82O11
Molecular Weight1087.40 g/mol
Exact Mass1086.59
IUPAC Name[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C69H82O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-51-75-59-39-31-55(32-40-59)66(71)79-63-47-35-57(36-48-63)68(73)77-61-43-27-53(28-44-61)65(70)54-29-45-62(46-30-54)78-69(74)58-37-49-64(50-38-58)80-67(72)56-33-41-60(42-34-56)76-52-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-50H,3-26,51-52H2,1-2H3
InChIKeyYMFJDSHJWMGPGY-UHFFFAOYSA-N
XLogP17.95
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.40
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
(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-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate?
The IUPAC name of [4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate (CID 102299008) is [4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate.
What is the SMILES notation for [4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate?
The canonical SMILES for [4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate?
The InChIKey is YMFJDSHJWMGPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H82O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-51-75-59-39-31-55(32-40-59)66(71)79-63-47-35-57(36-48-63)68(73)77-61-43-27-53(28-44-61)65(70)54-29-45-62(46-30-54)78-69(74)58-37-49-64(50-38-58)80-67(72)56-33-41-60(42-34-56)76-52-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-50H,3-26,51-52H2,1-2H3.
What are the key properties of [4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate?
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate has a molecular weight of 1087.40 g/mol, XLogP of 17.95, 38 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate is sourced from PubChem (CID 102299008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).