3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate

C33H26F2O8 — CID 21416455

IUPAC3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)OCCCOC(=O)c1cc(-c2ccc(F)cc2)ccc1OC(C)=O
InChIInChI=1S/C33H26F2O8/c1-20(36)42-30-14-8-24(22-4-10-26(34)11-5-22)18-28(30)32(38)40-16-3-17-41-33(39)29-19-25(9-15-31(29)43-21(2)37)23-6-12-27(35)13-7-23/h4-15,18-19H,3,16-17H2,1-2H3
InChIKeyIBRGFTILXWBOCY-UHFFFAOYSA-N
MW588.56 g/mol
LogP6.55
Rot. Bonds10

About 3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate

3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate (PubChem CID 21416455) has the molecular formula C33H26F2O8 and a molecular weight of 588.56 g/mol. Its IUPAC name is 3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate.

Molecular Properties

Compound Name3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate
PubChem CID21416455
Molecular FormulaC33H26F2O8
Molecular Weight588.56 g/mol
Exact Mass588.16
IUPAC Name3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)OCCCOC(=O)c1cc(-c2ccc(F)cc2)ccc1OC(C)=O
InChIInChI=1S/C33H26F2O8/c1-20(36)42-30-14-8-24(22-4-10-26(34)11-5-22)18-28(30)32(38)40-16-3-17-41-33(39)29-19-25(9-15-31(29)43-21(2)37)23-6-12-27(35)13-7-23/h4-15,18-19H,3,16-17H2,1-2H3
InChIKeyIBRGFTILXWBOCY-UHFFFAOYSA-N
XLogP6.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate?
The IUPAC name of 3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate (CID 21416455) is 3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate.
What is the SMILES notation for 3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate?
The canonical SMILES for 3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)OCCCOC(=O)c1cc(-c2ccc(F)cc2)ccc1OC(C)=O.
What is the InChIKey of 3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate?
The InChIKey is IBRGFTILXWBOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2O8/c1-20(36)42-30-14-8-24(22-4-10-26(34)11-5-22)18-28(30)32(38)40-16-3-17-41-33(39)29-19-25(9-15-31(29)43-21(2)37)23-6-12-27(35)13-7-23/h4-15,18-19H,3,16-17H2,1-2H3.
What are the key properties of 3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate?
3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate has a molecular weight of 588.56 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate is sourced from PubChem (CID 21416455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).