(3-fluorophenyl) 4-butylbenzoate

C17H17FO2 — CID 91723741

IUPAC(3-fluorophenyl) 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2cccc(F)c2)cc1
InChIInChI=1S/C17H17FO2/c1-2-3-5-13-8-10-14(11-9-13)17(19)20-16-7-4-6-15(18)12-16/h4,6-12H,2-3,5H2,1H3
InChIKeyARDMINKZYBQZBJ-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.39
Rot. Bonds5

About (3-fluorophenyl) 4-butylbenzoate

(3-fluorophenyl) 4-butylbenzoate (PubChem CID 91723741) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is (3-fluorophenyl) 4-butylbenzoate.

Molecular Properties

Compound Name(3-fluorophenyl) 4-butylbenzoate
PubChem CID91723741
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name(3-fluorophenyl) 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2cccc(F)c2)cc1
InChIInChI=1S/C17H17FO2/c1-2-3-5-13-8-10-14(11-9-13)17(19)20-16-7-4-6-15(18)12-16/h4,6-12H,2-3,5H2,1H3
InChIKeyARDMINKZYBQZBJ-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
naphthalen-2-yl 4-butylbenzoate
CID 532284
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
(4-propylphenyl) 3-fluorobenzoate
CID 19175128
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
phenyl 4-octadecylbenzoate
CID 23321542
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 4-butylbenzoate?
The IUPAC name of (3-fluorophenyl) 4-butylbenzoate (CID 91723741) is (3-fluorophenyl) 4-butylbenzoate.
What is the SMILES notation for (3-fluorophenyl) 4-butylbenzoate?
The canonical SMILES for (3-fluorophenyl) 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2cccc(F)c2)cc1.
What is the InChIKey of (3-fluorophenyl) 4-butylbenzoate?
The InChIKey is ARDMINKZYBQZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-2-3-5-13-8-10-14(11-9-13)17(19)20-16-7-4-6-15(18)12-16/h4,6-12H,2-3,5H2,1H3.
What are the key properties of (3-fluorophenyl) 4-butylbenzoate?
(3-fluorophenyl) 4-butylbenzoate has a molecular weight of 272.32 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 4-butylbenzoate is sourced from PubChem (CID 91723741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).