3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate

C20H24FO4- — CID 170686646

IUPAC3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate
SMILESCC(OCC12CC3CC(CC(C3)C1)C2)Oc1cc(C(=O)[O-])ccc1F
InChIInChI=1S/C20H25FO4/c1-12(25-18-7-16(19(22)23)2-3-17(18)21)24-11-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,22,23)/p-1
InChIKeyMSKVHIGUXMAJJQ-UHFFFAOYSA-M
MW347.41 g/mol
LogP3.15
Rot. Bonds6

About 3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate

3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate (PubChem CID 170686646) has the molecular formula C20H24FO4- and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate.

Molecular Properties

Compound Name3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate
PubChem CID170686646
Molecular FormulaC20H24FO4-
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate
SMILESCC(OCC12CC3CC(CC(C3)C1)C2)Oc1cc(C(=O)[O-])ccc1F
InChIInChI=1S/C20H25FO4/c1-12(25-18-7-16(19(22)23)2-3-17(18)21)24-11-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,22,23)/p-1
InChIKeyMSKVHIGUXMAJJQ-UHFFFAOYSA-M
XLogP3.15
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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'}

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Related Compounds

3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate
CID 170686515
3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate
CID 170686034
4-fluoro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686124
3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate
CID 170686601
2-(1-adamantyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 79987615
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
CID 123713237
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
2-(1-adamantyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 103805242
3-(cyclohexyloxymethoxy)-4-fluorobenzoate
CID 170685986
1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane
CID 123311126

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate?
The IUPAC name of 3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate (CID 170686646) is 3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate.
What is the SMILES notation for 3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate?
The canonical SMILES for 3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate is CC(OCC12CC3CC(CC(C3)C1)C2)Oc1cc(C(=O)[O-])ccc1F.
What is the InChIKey of 3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate?
The InChIKey is MSKVHIGUXMAJJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25FO4/c1-12(25-18-7-16(19(22)23)2-3-17(18)21)24-11-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,22,23)/p-1.
What are the key properties of 3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate?
3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate has a molecular weight of 347.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate is sourced from PubChem (CID 170686646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).