8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate

C36H43F3O4 — CID 19822897

IUPAC8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OCCCCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F3O4/c1-2-3-4-5-7-10-15-28-18-20-29(21-19-28)30-22-24-31(25-23-30)34(40)43-33-17-12-11-16-32(33)35(41)42-27-14-9-6-8-13-26-36(37,38)39/h11-12,16-25H,2-10,13-15,26-27H2,1H3
InChIKeyADVPVSKVQMFPCT-UHFFFAOYSA-N
MW596.73 g/mol
LogP10.54
Rot. Bonds18

About 8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate

8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate (PubChem CID 19822897) has the molecular formula C36H43F3O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate
PubChem CID19822897
Molecular FormulaC36H43F3O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OCCCCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F3O4/c1-2-3-4-5-7-10-15-28-18-20-29(21-19-28)30-22-24-31(25-23-30)34(40)43-33-17-12-11-16-32(33)35(41)42-27-14-9-6-8-13-26-36(37,38)39/h11-12,16-25H,2-10,13-15,26-27H2,1H3
InChIKeyADVPVSKVQMFPCT-UHFFFAOYSA-N
XLogP10.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate?
The IUPAC name of 8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate (CID 19822897) is 8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for 8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate?
The canonical SMILES for 8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OCCCCCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of 8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate?
The InChIKey is ADVPVSKVQMFPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O4/c1-2-3-4-5-7-10-15-28-18-20-29(21-19-28)30-22-24-31(25-23-30)34(40)43-33-17-12-11-16-32(33)35(41)42-27-14-9-6-8-13-26-36(37,38)39/h11-12,16-25H,2-10,13-15,26-27H2,1H3.
What are the key properties of 8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate?
8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate has a molecular weight of 596.73 g/mol, XLogP of 10.54, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluorooctyl 2-[4-(4-octylphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 19822897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).