4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate

C18H20FO4- — CID 170686256

IUPAC4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate
SMILESO=C([O-])c1ccc(F)c(OCOC2CC3CC2C2CCCC32)c1
InChIInChI=1S/C18H21FO4/c19-15-5-4-10(18(20)21)7-17(15)23-9-22-16-8-11-6-14(16)13-3-1-2-12(11)13/h4-5,7,11-14,16H,1-3,6,8-9H2,(H,20,21)/p-1
InChIKeyZRONYGMNCFJNCV-UHFFFAOYSA-M
MW319.35 g/mol
LogP2.37
Rot. Bonds5

About 4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate

4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate (PubChem CID 170686256) has the molecular formula C18H20FO4- and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate.

Molecular Properties

Compound Name4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate
PubChem CID170686256
Molecular FormulaC18H20FO4-
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Name4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate
SMILESO=C([O-])c1ccc(F)c(OCOC2CC3CC2C2CCCC32)c1
InChIInChI=1S/C18H21FO4/c19-15-5-4-10(18(20)21)7-17(15)23-9-22-16-8-11-6-14(16)13-3-1-2-12(11)13/h4-5,7,11-14,16H,1-3,6,8-9H2,(H,20,21)/p-1
InChIKeyZRONYGMNCFJNCV-UHFFFAOYSA-M
XLogP2.37
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.37
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

[3-(Trifluoromethyl)phenyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 68211725
(7-Iodo-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 122432438
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134463754
(1,7-Dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134467380
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383525
2,2-Difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate
CID 156684618
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
CID 156684666
3-Cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
CID 156684698
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684820
2,2-Difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate
CID 156684932
3-[2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate
CID 168826172
4-Fluoro-3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170685938

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate?
The IUPAC name of 4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate (CID 170686256) is 4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate.
What is the SMILES notation for 4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate?
The canonical SMILES for 4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate is O=C([O-])c1ccc(F)c(OCOC2CC3CC2C2CCCC32)c1.
What is the InChIKey of 4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate?
The InChIKey is ZRONYGMNCFJNCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21FO4/c19-15-5-4-10(18(20)21)7-17(15)23-9-22-16-8-11-6-14(16)13-3-1-2-12(11)13/h4-5,7,11-14,16H,1-3,6,8-9H2,(H,20,21)/p-1.
What are the key properties of 4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate?
4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate has a molecular weight of 319.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate is sourced from PubChem (CID 170686256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).