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

C19H17BrO3 — CID 71405470

IUPAC9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccc(Br)cc1)C1=C(CCCC1=O)O2
InChIInChI=1S/C19H17BrO3/c20-12-9-7-11(8-10-12)17-18-13(21)3-1-5-15(18)23-16-6-2-4-14(22)19(16)17/h7-10,17H,1-6H2
InChIKeyMOUVMNUUXACZIN-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.58
Rot. Bonds1

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

9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 71405470) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is 9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID71405470
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccc(Br)cc1)C1=C(CCCC1=O)O2
InChIInChI=1S/C19H17BrO3/c20-12-9-7-11(8-10-12)17-18-13(21)3-1-5-15(18)23-16-6-2-4-14(22)19(16)17/h7-10,17H,1-6H2
InChIKeyMOUVMNUUXACZIN-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-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

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 71405470) is 9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1C(c1ccc(Br)cc1)C1=C(CCCC1=O)O2.
What is the InChIKey of 9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is MOUVMNUUXACZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3/c20-12-9-7-11(8-10-12)17-18-13(21)3-1-5-15(18)23-16-6-2-4-14(22)19(16)17/h7-10,17H,1-6H2.
What are the key properties of 9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 373.25 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 71405470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).