[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate

C56H53F5O10 — CID 102352497

IUPAC[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(OCCCCC(=O)Oc6c(F)c(F)c(F)c(F)c6F)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C56H53F5O10/c1-2-3-4-5-6-7-8-9-10-12-34-66-42-26-20-39(21-27-42)55(64)69-45-32-24-40(25-33-45)56(65)70-46-16-14-15-41(36-46)37-18-30-44(31-19-37)68-54(63)38-22-28-43(29-23-38)67-35-13-11-17-47(62)71-53-51(60)49(58)48(57)50(59)52(53)61/h14-16,18-33,36H,2-13,17,34-35H2,1H3
InChIKeyQIROXLBYJJGXNP-UHFFFAOYSA-N
MW981.02 g/mol
LogP14.16
Rot. Bonds26

About [4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate

[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate (PubChem CID 102352497) has the molecular formula C56H53F5O10 and a molecular weight of 981.02 g/mol. Its IUPAC name is [4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate
PubChem CID102352497
Molecular FormulaC56H53F5O10
Molecular Weight981.02 g/mol
Exact Mass980.36
IUPAC Name[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(OCCCCC(=O)Oc6c(F)c(F)c(F)c(F)c6F)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C56H53F5O10/c1-2-3-4-5-6-7-8-9-10-12-34-66-42-26-20-39(21-27-42)55(64)69-45-32-24-40(25-33-45)56(65)70-46-16-14-15-41(36-46)37-18-30-44(31-19-37)68-54(63)38-22-28-43(29-23-38)67-35-13-11-17-47(62)71-53-51(60)49(58)48(57)50(59)52(53)61/h14-16,18-33,36H,2-13,17,34-35H2,1H3
InChIKeyQIROXLBYJJGXNP-UHFFFAOYSA-N
XLogP14.16
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.02
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102018098
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[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-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[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-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate (CID 102352497) is [4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(OCCCCC(=O)Oc6c(F)c(F)c(F)c(F)c6F)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate?
The InChIKey is QIROXLBYJJGXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53F5O10/c1-2-3-4-5-6-7-8-9-10-12-34-66-42-26-20-39(21-27-42)55(64)69-45-32-24-40(25-33-45)56(65)70-46-16-14-15-41(36-46)37-18-30-44(31-19-37)68-54(63)38-22-28-43(29-23-38)67-35-13-11-17-47(62)71-53-51(60)49(58)48(57)50(59)52(53)61/h14-16,18-33,36H,2-13,17,34-35H2,1H3.
What are the key properties of [4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate?
[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate has a molecular weight of 981.02 g/mol, XLogP of 14.16, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 102352497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).