3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C27H33NO3 — CID 126215308

IUPAC3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(N2CCCC2)cc1
InChIInChI=1S/C27H33NO3/c1-26(2)13-19(29)24-21(15-26)31-22-16-27(3,4)14-20(30)25(22)23(24)17-7-9-18(10-8-17)28-11-5-6-12-28/h7-10,23H,5-6,11-16H2,1-4H3
InChIKeyFVWRZBDOZCMTRK-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.69
Rot. Bonds2

About 3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 126215308) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID126215308
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(N2CCCC2)cc1
InChIInChI=1S/C27H33NO3/c1-26(2)13-19(29)24-21(15-26)31-22-16-27(3,4)14-20(30)25(22)23(24)17-7-9-18(10-8-17)28-11-5-6-12-28/h7-10,23H,5-6,11-16H2,1-4H3
InChIKeyFVWRZBDOZCMTRK-UHFFFAOYSA-N
XLogP5.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 126215308) is 3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is FVWRZBDOZCMTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-26(2)13-19(29)24-21(15-26)31-22-16-27(3,4)14-20(30)25(22)23(24)17-7-9-18(10-8-17)28-11-5-6-12-28/h7-10,23H,5-6,11-16H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 419.57 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126215308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).