6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate

C24H30FO4- — CID 170686052

IUPAC6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate
SMILESCC(C)C(Oc1cc(C(=O)[O-])c2c(c1F)CCC2)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H31FO4/c1-12(2)24(29-22-15-7-13-6-14(9-15)10-16(22)8-13)28-20-11-19(23(26)27)17-4-3-5-18(17)21(20)25/h11-16,22,24H,3-10H2,1-2H3,(H,26,27)/p-1
InChIKeyLILYQGUXQXIRBM-UHFFFAOYSA-M
MW401.50 g/mol
LogP3.88
Rot. Bonds6

About 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate

6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate (PubChem CID 170686052) has the molecular formula C24H30FO4- and a molecular weight of 401.50 g/mol. Its IUPAC name is 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Name6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate
PubChem CID170686052
Molecular FormulaC24H30FO4-
Molecular Weight401.50 g/mol
Exact Mass401.21
IUPAC Name6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate
SMILESCC(C)C(Oc1cc(C(=O)[O-])c2c(c1F)CCC2)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H31FO4/c1-12(2)24(29-22-15-7-13-6-14(9-15)10-16(22)8-13)28-20-11-19(23(26)27)17-4-3-5-18(17)21(20)25/h11-16,22,24H,3-10H2,1-2H3,(H,26,27)/p-1
InChIKeyLILYQGUXQXIRBM-UHFFFAOYSA-M
XLogP3.88
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.88
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 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate?
The IUPAC name of 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate (CID 170686052) is 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate.
What is the SMILES notation for 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate?
The canonical SMILES for 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate is CC(C)C(Oc1cc(C(=O)[O-])c2c(c1F)CCC2)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate?
The InChIKey is LILYQGUXQXIRBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31FO4/c1-12(2)24(29-22-15-7-13-6-14(9-15)10-16(22)8-13)28-20-11-19(23(26)27)17-4-3-5-18(17)21(20)25/h11-16,22,24H,3-10H2,1-2H3,(H,26,27)/p-1.
What are the key properties of 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate?
6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate is sourced from PubChem (CID 170686052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).