3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate

C19H24FO4- — CID 170686308

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate
SMILESCC(C)(C)C(Oc1cc(C(=O)[O-])ccc1F)OC1CC2CCC1C2
InChIInChI=1S/C19H25FO4/c1-19(2,3)18(23-15-9-11-4-5-12(15)8-11)24-16-10-13(17(21)22)6-7-14(16)20/h6-7,10-12,15,18H,4-5,8-9H2,1-3H3,(H,21,22)/p-1
InChIKeyBKPKYCVEPBHFBG-UHFFFAOYSA-M
MW335.40 g/mol
LogP3.15
Rot. Bonds5

About 3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate

3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate (PubChem CID 170686308) has the molecular formula C19H24FO4- and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate
PubChem CID170686308
Molecular FormulaC19H24FO4-
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate
SMILESCC(C)(C)C(Oc1cc(C(=O)[O-])ccc1F)OC1CC2CCC1C2
InChIInChI=1S/C19H25FO4/c1-19(2,3)18(23-15-9-11-4-5-12(15)8-11)24-16-10-13(17(21)22)6-7-14(16)20/h6-7,10-12,15,18H,4-5,8-9H2,1-3H3,(H,21,22)/p-1
InChIKeyBKPKYCVEPBHFBG-UHFFFAOYSA-M
XLogP3.15
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(4-acetyl-5-oxohexoxy)-4-fluorobenzoate
CID 90244084
Methyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 3757313
Ethyl 3-(4-fluorophenoxy)benzoate
CID 53744710
Ethyl 3-cyclopentyloxy-4-fluorobenzoate
CID 67021841
[3-(Trifluoromethyl)phenyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 68211725
3-Methoxypropyl 4-fluoro-3-(3-methoxypropoxy)benzoate
CID 68502637
Methyl 4-fluoro-3-phenylmethoxybenzoate
CID 68760221
(3-Fluorophenyl) 4-(5-butyl-1,3-dioxan-2-yl)benzoate
CID 70499214
methyl 3-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]-5-fluorobenzoate
CID 70660920
ethyl 5-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]-2-fluorobenzoate
CID 70660925
Methyl 3-[(4-fluorophenoxy)-phenylmethoxy]benzoate
CID 90870762
1-[2-Methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate
CID 91089739

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate (CID 170686308) is 3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate is CC(C)(C)C(Oc1cc(C(=O)[O-])ccc1F)OC1CC2CCC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate?
The InChIKey is BKPKYCVEPBHFBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25FO4/c1-19(2,3)18(23-15-9-11-4-5-12(15)8-11)24-16-10-13(17(21)22)6-7-14(16)20/h6-7,10-12,15,18H,4-5,8-9H2,1-3H3,(H,21,22)/p-1.
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate?
3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate has a molecular weight of 335.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyloxy)-2,2-dimethylpropoxy]-4-fluorobenzoate is sourced from PubChem (CID 170686308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).