3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate

C25H32FO4- — CID 170686080

IUPAC3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCC(C)C(Oc1cc(C(=O)[O-])c2c(c1F)CCCC2)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H33FO4/c1-13(2)25(30-23-16-8-14-7-15(10-16)11-17(23)9-14)29-21-12-20(24(27)28)18-5-3-4-6-19(18)22(21)26/h12-17,23,25H,3-11H2,1-2H3,(H,27,28)/p-1
InChIKeyAVUAGDPMLGCVRB-UHFFFAOYSA-M
MW415.53 g/mol
LogP4.27
Rot. Bonds6

About 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate

3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 170686080) has the molecular formula C25H32FO4- and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID170686080
Molecular FormulaC25H32FO4-
Molecular Weight415.53 g/mol
Exact Mass415.23
IUPAC Name3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCC(C)C(Oc1cc(C(=O)[O-])c2c(c1F)CCCC2)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H33FO4/c1-13(2)25(30-23-16-8-14-7-15(10-16)11-17(23)9-14)29-21-12-20(24(27)28)18-5-3-4-6-19(18)22(21)26/h12-17,23,25H,3-11H2,1-2H3,(H,27,28)/p-1
InChIKeyAVUAGDPMLGCVRB-UHFFFAOYSA-M
XLogP4.27
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.27
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-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 170686080) is 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate is CC(C)C(Oc1cc(C(=O)[O-])c2c(c1F)CCCC2)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is AVUAGDPMLGCVRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33FO4/c1-13(2)25(30-23-16-8-14-7-15(10-16)11-17(23)9-14)29-21-12-20(24(27)28)18-5-3-4-6-19(18)22(21)26/h12-17,23,25H,3-11H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 170686080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).