7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol

C20H16Br2F2O4 — CID 162066821

IUPAC7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol
SMILESO=C1CCC(=O)c2c(F)cc(Br)cc21.OC1CCC(O)c2c(F)cc(Br)cc21
InChIInChI=1S/C10H10BrFO2.C10H6BrFO2/c2*11-5-3-6-8(13)1-2-9(14)10(6)7(12)4-5/h3-4,8-9,13-14H,1-2H2;3-4H,1-2H2
InChIKeyZAOJDVFOQCHEHI-UHFFFAOYSA-N
MW518.15 g/mol
LogP5.20
Rot. Bonds

About 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol

7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol (PubChem CID 162066821) has the molecular formula C20H16Br2F2O4 and a molecular weight of 518.15 g/mol. Its IUPAC name is 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol.

Molecular Properties

Compound Name7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol
PubChem CID162066821
Molecular FormulaC20H16Br2F2O4
Molecular Weight518.15 g/mol
Exact Mass515.94
IUPAC Name7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol
SMILESO=C1CCC(=O)c2c(F)cc(Br)cc21.OC1CCC(O)c2c(F)cc(Br)cc21
InChIInChI=1S/C10H10BrFO2.C10H6BrFO2/c2*11-5-3-6-8(13)1-2-9(14)10(6)7(12)4-5/h3-4,8-9,13-14H,1-2H2;3-4H,1-2H2
InChIKeyZAOJDVFOQCHEHI-UHFFFAOYSA-N
XLogP5.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.15
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-amino-5,6-difluoro-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 10798628
6-bromo-4-fluoro-2-benzofuran-1,3-dione
CID 162731905
methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate
CID 118421284
7-bromo-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 115417432
CID 158113717
CID 158113717
4-(4-bromo-2,6-difluorophenyl)-1,3-oxazolidin-2-one
CID 130146009
(1S)-7-bromo-5,8-difluoro-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417907
5-bromo-7-chloro-2,3-dihydro-1H-inden-1-ol
CID 155906276
(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 66799240
7-bromo-5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 171613740
(2R)-6-bromo-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 93493266
7-bromo-3,4,4,5-tetrafluoro-2,3-dihydronaphthalen-1-one
CID 58995694

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol?
The IUPAC name of 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol (CID 162066821) is 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol.
What is the SMILES notation for 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol?
The canonical SMILES for 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol is O=C1CCC(=O)c2c(F)cc(Br)cc21.OC1CCC(O)c2c(F)cc(Br)cc21.
What is the InChIKey of 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol?
The InChIKey is ZAOJDVFOQCHEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2.C10H6BrFO2/c2*11-5-3-6-8(13)1-2-9(14)10(6)7(12)4-5/h3-4,8-9,13-14H,1-2H2;3-4H,1-2H2.
What are the key properties of 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol?
7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol has a molecular weight of 518.15 g/mol, XLogP of 5.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-2,3-dihydronaphthalene-1,4-dione;7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalene-1,4-diol is sourced from PubChem (CID 162066821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).