[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate

C29H29F3O6 — CID 102240940

IUPAC[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H29F3O6/c1-2-3-4-5-6-7-20-35-23-12-8-21(9-13-23)27(33)36-24-14-10-22(11-15-24)28(34)37-25-16-18-26(19-17-25)38-29(30,31)32/h8-19H,2-7,20H2,1H3
InChIKeyARHAFEGDJVWTOX-UHFFFAOYSA-N
MW530.54 g/mol
LogP7.76
Rot. Bonds13

About [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate

[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate (PubChem CID 102240940) has the molecular formula C29H29F3O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
PubChem CID102240940
Molecular FormulaC29H29F3O6
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H29F3O6/c1-2-3-4-5-6-7-20-35-23-12-8-21(9-13-23)27(33)36-24-14-10-22(11-15-24)28(34)37-25-16-18-26(19-17-25)38-29(30,31)32/h8-19H,2-7,20H2,1H3
InChIKeyARHAFEGDJVWTOX-UHFFFAOYSA-N
XLogP7.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-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-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 102146426
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate?
The IUPAC name of [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate (CID 102240940) is [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate?
The InChIKey is ARHAFEGDJVWTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O6/c1-2-3-4-5-6-7-20-35-23-12-8-21(9-13-23)27(33)36-24-14-10-22(11-15-24)28(34)37-25-16-18-26(19-17-25)38-29(30,31)32/h8-19H,2-7,20H2,1H3.
What are the key properties of [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate?
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate has a molecular weight of 530.54 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate is sourced from PubChem (CID 102240940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).