9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C19H17ClO4 — CID 802831

IUPAC9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccc(O)c(Cl)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C19H17ClO4/c20-11-9-10(7-8-12(11)21)17-18-13(22)3-1-5-15(18)24-16-6-2-4-14(23)19(16)17/h7-9,17,21H,1-6H2
InChIKeyFKIDOPRASAVXIX-UHFFFAOYSA-N
MW344.79 g/mol
LogP4.17
Rot. Bonds1

About 9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 802831) has the molecular formula C19H17ClO4 and a molecular weight of 344.79 g/mol. Its IUPAC name is 9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID802831
Molecular FormulaC19H17ClO4
Molecular Weight344.79 g/mol
Exact Mass344.08
IUPAC Name9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccc(O)c(Cl)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C19H17ClO4/c20-11-9-10(7-8-12(11)21)17-18-13(22)3-1-5-15(18)24-16-6-2-4-14(23)19(16)17/h7-9,17,21H,1-6H2
InChIKeyFKIDOPRASAVXIX-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 802831) is 9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1C(c1ccc(O)c(Cl)c1)C1=C(CCCC1=O)O2.
What is the InChIKey of 9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is FKIDOPRASAVXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4/c20-11-9-10(7-8-12(11)21)17-18-13(22)3-1-5-15(18)24-16-6-2-4-14(23)19(16)17/h7-9,17,21H,1-6H2.
What are the key properties of 9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 344.79 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 802831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).