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

C23H25BrO3 — CID 1101266

IUPAC9-(3-bromophenyl)-3,3,6,6-tetramethyl-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)C2c1cccc(Br)c1
InChIInChI=1S/C23H25BrO3/c1-22(2)9-15(25)20-17(11-22)27-18-12-23(3,4)10-16(26)21(18)19(20)13-6-5-7-14(24)8-13/h5-8,19H,9-12H2,1-4H3
InChIKeyWSZYTWBVWQDSEK-UHFFFAOYSA-N
MW429.35 g/mol
LogP5.85
Rot. Bonds1

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

9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1101266) has the molecular formula C23H25BrO3 and a molecular weight of 429.35 g/mol. Its IUPAC name is 9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1101266
Molecular FormulaC23H25BrO3
Molecular Weight429.35 g/mol
Exact Mass428.10
IUPAC Name9-(3-bromophenyl)-3,3,6,6-tetramethyl-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)C2c1cccc(Br)c1
InChIInChI=1S/C23H25BrO3/c1-22(2)9-15(25)20-17(11-22)27-18-12-23(3,4)10-16(26)21(18)19(20)13-6-5-7-14(24)8-13/h5-8,19H,9-12H2,1-4H3
InChIKeyWSZYTWBVWQDSEK-UHFFFAOYSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1101266) is 9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(3-bromophenyl)-3,3,6,6-tetramethyl-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)C2c1cccc(Br)c1.
What is the InChIKey of 9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is WSZYTWBVWQDSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO3/c1-22(2)9-15(25)20-17(11-22)27-18-12-23(3,4)10-16(26)21(18)19(20)13-6-5-7-14(24)8-13/h5-8,19H,9-12H2,1-4H3.
What are the key properties of 9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 429.35 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1101266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).