3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate

C20H24FO4- — CID 170686034

IUPAC3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate
SMILESCC(C)(Oc1cc(C(=O)[O-])ccc1F)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H25FO4/c1-20(2,24-17-10-13(19(22)23)3-4-16(17)21)25-18-14-6-11-5-12(8-14)9-15(18)7-11/h3-4,10-12,14-15,18H,5-9H2,1-2H3,(H,22,23)/p-1
InChIKeyRLYKKLQHCSASOH-UHFFFAOYSA-M
MW347.41 g/mol
LogP3.15
Rot. Bonds5

About 3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate

3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate (PubChem CID 170686034) has the molecular formula C20H24FO4- and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate.

Molecular Properties

Compound Name3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate
PubChem CID170686034
Molecular FormulaC20H24FO4-
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate
SMILESCC(C)(Oc1cc(C(=O)[O-])ccc1F)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H25FO4/c1-20(2,24-17-10-13(19(22)23)3-4-16(17)21)25-18-14-6-11-5-12(8-14)9-15(18)7-11/h3-4,10-12,14-15,18H,5-9H2,1-2H3,(H,22,23)/p-1
InChIKeyRLYKKLQHCSASOH-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'}

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Related Compounds

4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate
CID 170686646
4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
CID 170686528
3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate
CID 170686601
3-(cyclohexyloxymethoxy)-4-fluorobenzoate
CID 170685986
3-fluoro-4-methoxybenzoate
CID 4251674
2-adamantyl-(3,4-difluorophenyl)methanone
CID 81100525
3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate
CID 170686660
4-fluoro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686124
2-(2-adamantyloxy)-2,2-difluoroacetate
CID 164747622
4-(4-fluoro-3-methoxyphenyl)benzoate
CID 86307174
4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate?
The IUPAC name of 3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate (CID 170686034) is 3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate.
What is the SMILES notation for 3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate?
The canonical SMILES for 3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate is CC(C)(Oc1cc(C(=O)[O-])ccc1F)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate?
The InChIKey is RLYKKLQHCSASOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25FO4/c1-20(2,24-17-10-13(19(22)23)3-4-16(17)21)25-18-14-6-11-5-12(8-14)9-15(18)7-11/h3-4,10-12,14-15,18H,5-9H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate?
3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate 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 3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate is sourced from PubChem (CID 170686034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).