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

C35H41F3O4 — CID 19822898

IUPAC8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OCCCCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C35H41F3O4/c1-2-3-4-6-9-14-27-17-19-28(20-18-27)29-21-23-30(24-22-29)33(39)42-32-16-11-10-15-31(32)34(40)41-26-13-8-5-7-12-25-35(36,37)38/h10-11,15-24H,2-9,12-14,25-26H2,1H3
InChIKeyNJBNUFNFUZJALZ-UHFFFAOYSA-N
MW582.70 g/mol
LogP10.15
Rot. Bonds17

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

8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate (PubChem CID 19822898) has the molecular formula C35H41F3O4 and a molecular weight of 582.70 g/mol. Its IUPAC name is 8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate
PubChem CID19822898
Molecular FormulaC35H41F3O4
Molecular Weight582.70 g/mol
Exact Mass582.30
IUPAC Name8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OCCCCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C35H41F3O4/c1-2-3-4-6-9-14-27-17-19-28(20-18-27)29-21-23-30(24-22-29)33(39)42-32-16-11-10-15-31(32)34(40)41-26-13-8-5-7-12-25-35(36,37)38/h10-11,15-24H,2-9,12-14,25-26H2,1H3
InChIKeyNJBNUFNFUZJALZ-UHFFFAOYSA-N
XLogP10.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 510.15
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-heptylphenyl)benzoyl]oxybenzoate?
The IUPAC name of 8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate (CID 19822898) is 8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for 8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate?
The canonical SMILES for 8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate is CCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)OCCCCCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of 8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate?
The InChIKey is NJBNUFNFUZJALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3O4/c1-2-3-4-6-9-14-27-17-19-28(20-18-27)29-21-23-30(24-22-29)33(39)42-32-16-11-10-15-31(32)34(40)41-26-13-8-5-7-12-25-35(36,37)38/h10-11,15-24H,2-9,12-14,25-26H2,1H3.
What are the key properties of 8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate?
8,8,8-trifluorooctyl 2-[4-(4-heptylphenyl)benzoyl]oxybenzoate has a molecular weight of 582.70 g/mol, XLogP of 10.15, 17 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-heptylphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 19822898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).