[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate

C25H23FO4 — CID 71322059

IUPAC[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H23FO4/c1-2-3-4-5-18-6-8-19(9-7-18)24(27)29-22-14-16-23(17-15-22)30-25(28)20-10-12-21(26)13-11-20/h6-17H,2-5H2,1H3
InChIKeyGQNKMNSZJKUHDB-UHFFFAOYSA-N
MW406.45 g/mol
LogP6.00
Rot. Bonds8

About [4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate

[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate (PubChem CID 71322059) has the molecular formula C25H23FO4 and a molecular weight of 406.45 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
PubChem CID71322059
Molecular FormulaC25H23FO4
Molecular Weight406.45 g/mol
Exact Mass406.16
IUPAC Name[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H23FO4/c1-2-3-4-5-18-6-8-19(9-7-18)24(27)29-22-14-16-23(17-15-22)30-25(28)20-10-12-21(26)13-11-20/h6-17H,2-5H2,1H3
InChIKeyGQNKMNSZJKUHDB-UHFFFAOYSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 56.00
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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Related Compounds

bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
phenyl 4-octadecylbenzoate
CID 23321542

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate?
The IUPAC name of [4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate (CID 71322059) is [4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate.
What is the SMILES notation for [4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate?
The canonical SMILES for [4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate?
The InChIKey is GQNKMNSZJKUHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO4/c1-2-3-4-5-18-6-8-19(9-7-18)24(27)29-22-14-16-23(17-15-22)30-25(28)20-10-12-21(26)13-11-20/h6-17H,2-5H2,1H3.
What are the key properties of [4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate?
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate has a molecular weight of 406.45 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate is sourced from PubChem (CID 71322059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).