7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one

C22H20BrClO4 — CID 161338420

IUPAC7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one
SMILESCC1(C)C2=C(C(=O)c3cc(Br)c(OC[C@H](O)CO)cc31)c1c(Cl)cccc1C2
InChIInChI=1S/C22H20BrClO4/c1-22(2)14-8-18(28-10-12(26)9-25)16(23)7-13(14)21(27)20-15(22)6-11-4-3-5-17(24)19(11)20/h3-5,7-8,12,25-26H,6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyVMIRDUAABGTTKO-GFCCVEGCSA-N
MW463.76 g/mol
LogP4.32
Rot. Bonds4

About 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one

7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one (PubChem CID 161338420) has the molecular formula C22H20BrClO4 and a molecular weight of 463.76 g/mol. Its IUPAC name is 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one.

Molecular Properties

Compound Name7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one
PubChem CID161338420
Molecular FormulaC22H20BrClO4
Molecular Weight463.76 g/mol
Exact Mass462.02
IUPAC Name7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one
SMILESCC1(C)C2=C(C(=O)c3cc(Br)c(OC[C@H](O)CO)cc31)c1c(Cl)cccc1C2
InChIInChI=1S/C22H20BrClO4/c1-22(2)14-8-18(28-10-12(26)9-25)16(23)7-13(14)21(27)20-15(22)6-11-4-3-5-17(24)19(11)20/h3-5,7-8,12,25-26H,6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyVMIRDUAABGTTKO-GFCCVEGCSA-N
XLogP4.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.76
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one with MolForge

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Related Compounds

8-[(2R)-2,3-dihydroxypropoxy]-2-methoxy-10,10-dimethyl-11H-benzo[b]fluoren-5-one
CID 148501866
8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-2-(1H-pyrazol-5-yl)-11H-benzo[b]fluoren-5-one
CID 148887086
8-[(2R)-2,3-dihydroxypropoxy]-1,10,10-trimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 158987407
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol
CID 82850589
(2R)-3-(2-bromo-4-phenylsulfanylphenoxy)propane-1,2-diol;methanol
CID 143128499
3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol
CID 82850685
8-[(2R)-2,3-dihydroxypropoxy]-1-fluoro-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 66835137
(2R)-3-(2-chloro-6-methoxyphenoxy)propane-1,2-diol
CID 141307295
3-(5-amino-2-bromophenoxy)propane-1,2-diol
CID 103008699
10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide
CID 146949753
3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 77194267
1-(2-bromo-4-chlorophenoxy)butan-2-ol
CID 60880670

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one?
The IUPAC name of 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one (CID 161338420) is 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one.
What is the SMILES notation for 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one?
The canonical SMILES for 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one is CC1(C)C2=C(C(=O)c3cc(Br)c(OC[C@H](O)CO)cc31)c1c(Cl)cccc1C2.
What is the InChIKey of 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one?
The InChIKey is VMIRDUAABGTTKO-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20BrClO4/c1-22(2)14-8-18(28-10-12(26)9-25)16(23)7-13(14)21(27)20-15(22)6-11-4-3-5-17(24)19(11)20/h3-5,7-8,12,25-26H,6,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one?
7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one has a molecular weight of 463.76 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-8-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-11H-benzo[b]fluoren-5-one is sourced from PubChem (CID 161338420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).