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

C23H24Cl2O4 — CID 1040547

IUPAC9-(3,5-dichloro-4-hydroxyphenyl)-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)C2c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C23H24Cl2O4/c1-22(2)7-14(26)19-16(9-22)29-17-10-23(3,4)8-15(27)20(17)18(19)11-5-12(24)21(28)13(25)6-11/h5-6,18,28H,7-10H2,1-4H3
InChIKeyFYJSFPDSGMFWAZ-UHFFFAOYSA-N
MW435.35 g/mol
LogP6.10
Rot. Bonds1

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

9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1040547) has the molecular formula C23H24Cl2O4 and a molecular weight of 435.35 g/mol. Its IUPAC name is 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1040547
Molecular FormulaC23H24Cl2O4
Molecular Weight435.35 g/mol
Exact Mass434.11
IUPAC Name9-(3,5-dichloro-4-hydroxyphenyl)-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)C2c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C23H24Cl2O4/c1-22(2)7-14(26)19-16(9-22)29-17-10-23(3,4)8-15(27)20(17)18(19)11-5-12(24)21(28)13(25)6-11/h5-6,18,28H,7-10H2,1-4H3
InChIKeyFYJSFPDSGMFWAZ-UHFFFAOYSA-N
XLogP6.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1040547) is 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(3,5-dichloro-4-hydroxyphenyl)-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)C2c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is FYJSFPDSGMFWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2O4/c1-22(2)7-14(26)19-16(9-22)29-17-10-23(3,4)8-15(27)20(17)18(19)11-5-12(24)21(28)13(25)6-11/h5-6,18,28H,7-10H2,1-4H3.
What are the key properties of 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 435.35 g/mol, XLogP of 6.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1040547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).