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

C25H30O3 — CID 1049991

IUPAC9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCCc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H30O3/c1-6-15-7-9-16(10-8-15)21-22-17(26)11-24(2,3)13-19(22)28-20-14-25(4,5)12-18(27)23(20)21/h7-10,21H,6,11-14H2,1-5H3
InChIKeyZKJMJMWCICMWET-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.65
Rot. Bonds2

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

9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1049991) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1049991
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCCc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H30O3/c1-6-15-7-9-16(10-8-15)21-22-17(26)11-24(2,3)13-19(22)28-20-14-25(4,5)12-18(27)23(20)21/h7-10,21H,6,11-14H2,1-5H3
InChIKeyZKJMJMWCICMWET-UHFFFAOYSA-N
XLogP5.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126094316
3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126215308
3,3,6,6-tetramethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 102422546
ethyl 2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3118120
[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate
CID 1072894
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
ethyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 980948
ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590
3,3,6,6-tetramethyl-9-[4-[(3-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2297178

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1049991) is 9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CCc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is ZKJMJMWCICMWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-6-15-7-9-16(10-8-15)21-22-17(26)11-24(2,3)13-19(22)28-20-14-25(4,5)12-18(27)23(20)21/h7-10,21H,6,11-14H2,1-5H3.
What are the key properties of 9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 378.51 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1049991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).