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

C24H31FO4 — CID 170686053

IUPAC6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid
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)
InChIKeyLILYQGUXQXIRBM-UHFFFAOYSA-N
MW402.51 g/mol
LogP5.21
Rot. Bonds6

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

6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid (PubChem CID 170686053) has the molecular formula C24H31FO4 and a molecular weight of 402.51 g/mol. Its IUPAC name is 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid
PubChem CID170686053
Molecular FormulaC24H31FO4
Molecular Weight402.51 g/mol
Exact Mass402.22
IUPAC Name6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid
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)
InChIKeyLILYQGUXQXIRBM-UHFFFAOYSA-N
XLogP5.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-carboxylic acid?
The IUPAC name of 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid (CID 170686053) is 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid?
The canonical SMILES for 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid 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-carboxylic acid?
The InChIKey is LILYQGUXQXIRBM-UHFFFAOYSA-N. 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).
What are the key properties of 6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid?
6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylic acid has a molecular weight of 402.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-carboxylic acid is sourced from PubChem (CID 170686053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).