[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

C20H27FO3 — CID 59532598

IUPAC[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCCCCc1ccc(F)cc1CC1C2CCC(O2)C1COC(C)=O
InChIInChI=1S/C20H27FO3/c1-3-4-5-14-6-7-16(21)10-15(14)11-17-18(12-23-13(2)22)20-9-8-19(17)24-20/h6-7,10,17-20H,3-5,8-9,11-12H2,1-2H3
InChIKeyKGTQOLSGLNVMKO-UHFFFAOYSA-N
MW334.43 g/mol
LogP4.07
Rot. Bonds7

About [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (PubChem CID 59532598) has the molecular formula C20H27FO3 and a molecular weight of 334.43 g/mol. Its IUPAC name is [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
PubChem CID59532598
Molecular FormulaC20H27FO3
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCCCCc1ccc(F)cc1CC1C2CCC(O2)C1COC(C)=O
InChIInChI=1S/C20H27FO3/c1-3-4-5-14-6-7-16(21)10-15(14)11-17-18(12-23-13(2)22)20-9-8-19(17)24-20/h6-7,10,17-20H,3-5,8-9,11-12H2,1-2H3
InChIKeyKGTQOLSGLNVMKO-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The IUPAC name of [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (CID 59532598) is [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.
What is the SMILES notation for [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The canonical SMILES for [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is CCCCc1ccc(F)cc1CC1C2CCC(O2)C1COC(C)=O.
What is the InChIKey of [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The InChIKey is KGTQOLSGLNVMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO3/c1-3-4-5-14-6-7-16(21)10-15(14)11-17-18(12-23-13(2)22)20-9-8-19(17)24-20/h6-7,10,17-20H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate has a molecular weight of 334.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is sourced from PubChem (CID 59532598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).