3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate

C23H28F3O4- — CID 170686515

IUPAC3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)C(OCC12CC3CC(CC(C3)C1)C2)Oc1cc(C(=O)[O-])ccc1C(F)(F)F
InChIInChI=1S/C23H29F3O4/c1-13(2)21(29-12-22-9-14-5-15(10-22)7-16(6-14)11-22)30-19-8-17(20(27)28)3-4-18(19)23(24,25)26/h3-4,8,13-16,21H,5-7,9-12H2,1-2H3,(H,27,28)/p-1
InChIKeyKIXQOQWTXKUUFC-UHFFFAOYSA-M
MW425.47 g/mol
LogP4.66
Rot. Bonds7

About 3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate

3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate (PubChem CID 170686515) has the molecular formula C23H28F3O4- and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate
PubChem CID170686515
Molecular FormulaC23H28F3O4-
Molecular Weight425.47 g/mol
Exact Mass425.19
IUPAC Name3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)C(OCC12CC3CC(CC(C3)C1)C2)Oc1cc(C(=O)[O-])ccc1C(F)(F)F
InChIInChI=1S/C23H29F3O4/c1-13(2)21(29-12-22-9-14-5-15(10-22)7-16(6-14)11-22)30-19-8-17(20(27)28)3-4-18(19)23(24,25)26/h3-4,8,13-16,21H,5-7,9-12H2,1-2H3,(H,27,28)/p-1
InChIKeyKIXQOQWTXKUUFC-UHFFFAOYSA-M
XLogP4.66
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate (CID 170686515) is 3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate is CC(C)C(OCC12CC3CC(CC(C3)C1)C2)Oc1cc(C(=O)[O-])ccc1C(F)(F)F.
What is the InChIKey of 3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate?
The InChIKey is KIXQOQWTXKUUFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29F3O4/c1-13(2)21(29-12-22-9-14-5-15(10-22)7-16(6-14)11-22)30-19-8-17(20(27)28)3-4-18(19)23(24,25)26/h3-4,8,13-16,21H,5-7,9-12H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate?
3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate has a molecular weight of 425.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).