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

C23H25ClO3 — CID 11234506

IUPAC9-(3-chlorophenyl)-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(Cl)c1
InChIInChI=1S/C23H25ClO3/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
InChIKeyBKYBLPSHHUBHNL-UHFFFAOYSA-N
MW384.90 g/mol
LogP5.74
Rot. Bonds1

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

9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 11234506) has the molecular formula C23H25ClO3 and a molecular weight of 384.90 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID11234506
Molecular FormulaC23H25ClO3
Molecular Weight384.90 g/mol
Exact Mass384.15
IUPAC Name9-(3-chlorophenyl)-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(Cl)c1
InChIInChI=1S/C23H25ClO3/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
InChIKeyBKYBLPSHHUBHNL-UHFFFAOYSA-N
XLogP5.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.90
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,6,6-Tetramethyl-9-phenyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 623585
9-[2-(4-Isopropyl-phenyl)-1-methyl-ethyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 3298295
1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone
CID 15342867
9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2920795
9-Benzyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 654773
9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 748688
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1049991
3,3,6,6-Tetramethyl-9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 623589
9-(4-chlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1376950
9-Phenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 340151
9-(4-Fluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 632712
2,2'-(4-Chlorophenyl)methylenebis(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one)
CID 1101268

Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 11234506) is 9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(3-chlorophenyl)-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(Cl)c1.
What is the InChIKey of 9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is BKYBLPSHHUBHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO3/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-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 384.90 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 11234506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).