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

C23H24Cl2O3 — CID 1218950

IUPAC9-(3,4-dichlorophenyl)-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)C2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2O3/c1-22(2)8-15(26)20-17(10-22)28-18-11-23(3,4)9-16(27)21(18)19(20)12-5-6-13(24)14(25)7-12/h5-7,19H,8-11H2,1-4H3
InChIKeyYTMOASQGPNBYQS-UHFFFAOYSA-N
MW419.35 g/mol
LogP6.39
Rot. Bonds1

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

9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1218950) has the molecular formula C23H24Cl2O3 and a molecular weight of 419.35 g/mol. Its IUPAC name is 9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1218950
Molecular FormulaC23H24Cl2O3
Molecular Weight419.35 g/mol
Exact Mass418.11
IUPAC Name9-(3,4-dichlorophenyl)-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)C2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2O3/c1-22(2)8-15(26)20-17(10-22)28-18-11-23(3,4)9-16(27)21(18)19(20)12-5-6-13(24)14(25)7-12/h5-7,19H,8-11H2,1-4H3
InChIKeyYTMOASQGPNBYQS-UHFFFAOYSA-N
XLogP6.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1218950) is 9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(3,4-dichlorophenyl)-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)C2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is YTMOASQGPNBYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2O3/c1-22(2)8-15(26)20-17(10-22)28-18-11-23(3,4)9-16(27)21(18)19(20)12-5-6-13(24)14(25)7-12/h5-7,19H,8-11H2,1-4H3.
What are the key properties of 9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 419.35 g/mol, XLogP of 6.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dichlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1218950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).