1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone

C25H29F3O2 — CID 166643300

IUPAC1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cc2c(c(C34CC5CC(CC(C5)C3)C4)c1)OC=C(C(=O)C(F)(F)F)C2
InChIInChI=1S/C25H29F3O2/c1-23(2,3)19-8-17-7-18(22(29)25(26,27)28)13-30-21(17)20(9-19)24-10-14-4-15(11-24)6-16(5-14)12-24/h8-9,13-16H,4-7,10-12H2,1-3H3
InChIKeyZDUIGTSKYWITDK-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.40
Rot. Bonds2

About 1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone

1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone (PubChem CID 166643300) has the molecular formula C25H29F3O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone
PubChem CID166643300
Molecular FormulaC25H29F3O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cc2c(c(C34CC5CC(CC(C5)C3)C4)c1)OC=C(C(=O)C(F)(F)F)C2
InChIInChI=1S/C25H29F3O2/c1-23(2,3)19-8-17-7-18(22(29)25(26,27)28)13-30-21(17)20(9-19)24-10-14-4-15(11-24)6-16(5-14)12-24/h8-9,13-16H,4-7,10-12H2,1-3H3
InChIKeyZDUIGTSKYWITDK-UHFFFAOYSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone (CID 166643300) is 1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1cc2c(c(C34CC5CC(CC(C5)C3)C4)c1)OC=C(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZDUIGTSKYWITDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O2/c1-23(2,3)19-8-17-7-18(22(29)25(26,27)28)13-30-21(17)20(9-19)24-10-14-4-15(11-24)6-16(5-14)12-24/h8-9,13-16H,4-7,10-12H2,1-3H3.
What are the key properties of 1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone?
1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 418.50 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(1-adamantyl)-6-tert-butyl-4H-chromen-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 166643300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).