(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate

C17H15FO3 — CID 67806793

IUPAC(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate
SMILESC/C=C/COc1ccc(C(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FO3/c1-2-3-12-20-15-8-4-13(5-9-15)17(19)21-16-10-6-14(18)7-11-16/h2-11H,12H2,1H3/b3-2+
InChIKeyHRXLGWYIGOGUEH-NSCUHMNNSA-N
MW286.30 g/mol
LogP4.00
Rot. Bonds5

About (4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate

(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate (PubChem CID 67806793) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate
PubChem CID67806793
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate
SMILESC/C=C/COc1ccc(C(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FO3/c1-2-3-12-20-15-8-4-13(5-9-15)17(19)21-16-10-6-14(18)7-11-16/h2-11H,12H2,1H3/b3-2+
InChIKeyHRXLGWYIGOGUEH-NSCUHMNNSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
[(E)-but-2-enyl] 4-ethoxybenzoate
CID 78830423
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
(4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate
CID 70364236
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
CID 19043769
[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
CID 2060863
(4-fluorophenyl) 3,4,5-triethoxybenzoate
CID 733867
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate?
The IUPAC name of (4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate (CID 67806793) is (4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate.
What is the SMILES notation for (4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate?
The canonical SMILES for (4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate is C/C=C/COc1ccc(C(=O)Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate?
The InChIKey is HRXLGWYIGOGUEH-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H15FO3/c1-2-3-12-20-15-8-4-13(5-9-15)17(19)21-16-10-6-14(18)7-11-16/h2-11H,12H2,1H3/b3-2+.
What are the key properties of (4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate?
(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate has a molecular weight of 286.30 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate is sourced from PubChem (CID 67806793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).