4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate

C20H24FO4- — CID 170686296

IUPAC4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate
SMILESCC(C)(Oc1cc(C(=O)[O-])ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C20H25FO4/c1-20(2,25-18-9-11(19(22)23)6-7-16(18)21)24-17-10-12-8-15(17)14-5-3-4-13(12)14/h6-7,9,12-15,17H,3-5,8,10H2,1-2H3,(H,22,23)/p-1
InChIKeyNLDJWQGSANRXNZ-UHFFFAOYSA-M
MW347.41 g/mol
LogP3.15
Rot. Bonds5

About 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate

4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate (PubChem CID 170686296) has the molecular formula C20H24FO4- and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate.

Molecular Properties

Compound Name4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate
PubChem CID170686296
Molecular FormulaC20H24FO4-
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate
SMILESCC(C)(Oc1cc(C(=O)[O-])ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C20H25FO4/c1-20(2,25-18-9-11(19(22)23)6-7-16(18)21)24-17-10-12-8-15(17)14-5-3-4-13(12)14/h6-7,9,12-15,17H,3-5,8,10H2,1-2H3,(H,22,23)/p-1
InChIKeyNLDJWQGSANRXNZ-UHFFFAOYSA-M
XLogP3.15
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
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'}

Analyze 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate with MolForge

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Related Compounds

[3-(Trifluoromethyl)phenyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 68211725
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
[5,5,5-Trifluoro-2-[4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethoxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
CID 90369638
[(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate
CID 90997074
(7-Iodo-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 122432438
(7-Iodo-1-methyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 122432784
8-Fluoro-7-octoxy-3-[(4-propylcyclohexyl)methoxy]isochromen-1-one
CID 134190982
(8-Fluoro-7-hexoxy-1-oxoisochromen-3-yl) 4-pentylcyclohexane-1-carboxylate
CID 134190983
8-Fluoro-7-heptoxy-3-[(4-pentylcyclohexyl)methoxy]isochromen-1-one
CID 134191000
(8-Fluoro-7-hexoxy-1-oxoisochromen-3-yl) 4-ethylcyclohexane-1-carboxylate
CID 134191005
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134463754

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate?
The IUPAC name of 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate (CID 170686296) is 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate.
What is the SMILES notation for 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate?
The canonical SMILES for 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate is CC(C)(Oc1cc(C(=O)[O-])ccc1F)OC1CC2CC1C1CCCC21.
What is the InChIKey of 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate?
The InChIKey is NLDJWQGSANRXNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25FO4/c1-20(2,25-18-9-11(19(22)23)6-7-16(18)21)24-17-10-12-8-15(17)14-5-3-4-13(12)14/h6-7,9,12-15,17H,3-5,8,10H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate?
4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate has a molecular weight of 347.41 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 4-fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate is sourced from PubChem (CID 170686296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).