[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate

C29H29F3O5 — CID 101162550

IUPAC[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C29H29F3O5/c1-2-3-4-5-6-7-19-35-24-13-11-21(12-14-24)27(33)36-25-15-17-26(18-16-25)37-28(34)22-9-8-10-23(20-22)29(30,31)32/h8-18,20H,2-7,19H2,1H3
InChIKeyXIPMYCMAELGSSA-UHFFFAOYSA-N
MW514.54 g/mol
LogP7.88
Rot. Bonds12

About [4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate

[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate (PubChem CID 101162550) has the molecular formula C29H29F3O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is [4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
PubChem CID101162550
Molecular FormulaC29H29F3O5
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC Name[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C29H29F3O5/c1-2-3-4-5-6-7-19-35-24-13-11-21(12-14-24)27(33)36-25-15-17-26(18-16-25)37-28(34)22-9-8-10-23(20-22)29(30,31)32/h8-18,20H,2-7,19H2,1H3
InChIKeyXIPMYCMAELGSSA-UHFFFAOYSA-N
XLogP7.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
(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

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate (CID 101162550) is [4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3cccc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of [4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is XIPMYCMAELGSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O5/c1-2-3-4-5-6-7-19-35-24-13-11-21(12-14-24)27(33)36-25-15-17-26(18-16-25)37-28(34)22-9-8-10-23(20-22)29(30,31)32/h8-18,20H,2-7,19H2,1H3.
What are the key properties of [4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate?
[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 514.54 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 101162550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).