(4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate

C22H23FO3 — CID 59790621

IUPAC(4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate
SMILESO=C(Oc1ccc(F)cc1)c1ccc(C2CCC(CC3CO3)CC2)cc1
InChIInChI=1S/C22H23FO3/c23-19-9-11-20(12-10-19)26-22(24)18-7-5-17(6-8-18)16-3-1-15(2-4-16)13-21-14-25-21/h5-12,15-16,21H,1-4,13-14H2
InChIKeyNIMRBQDPBUTJSZ-UHFFFAOYSA-N
MW354.42 g/mol
LogP5.11
Rot. Bonds5

About (4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate

(4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate (PubChem CID 59790621) has the molecular formula C22H23FO3 and a molecular weight of 354.42 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate
PubChem CID59790621
Molecular FormulaC22H23FO3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name(4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate
SMILESO=C(Oc1ccc(F)cc1)c1ccc(C2CCC(CC3CO3)CC2)cc1
InChIInChI=1S/C22H23FO3/c23-19-9-11-20(12-10-19)26-22(24)18-7-5-17(6-8-18)16-3-1-15(2-4-16)13-21-14-25-21/h5-12,15-16,21H,1-4,13-14H2
InChIKeyNIMRBQDPBUTJSZ-UHFFFAOYSA-N
XLogP5.11
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate?
The IUPAC name of (4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate (CID 59790621) is (4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate.
What is the SMILES notation for (4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate?
The canonical SMILES for (4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate is O=C(Oc1ccc(F)cc1)c1ccc(C2CCC(CC3CO3)CC2)cc1.
What is the InChIKey of (4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate?
The InChIKey is NIMRBQDPBUTJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO3/c23-19-9-11-20(12-10-19)26-22(24)18-7-5-17(6-8-18)16-3-1-15(2-4-16)13-21-14-25-21/h5-12,15-16,21H,1-4,13-14H2.
What are the key properties of (4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate?
(4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate has a molecular weight of 354.42 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate is sourced from PubChem (CID 59790621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).