cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one

C26H22BrFO3 — CID 134961565

IUPACcis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one
SMILESO=C(c1ccccc1)c1ccccc1C[C@]1(O)CCC(=O)[C@@]1(F)Cc1ccc(Br)cc1
InChIInChI=1S/C26H22BrFO3/c27-21-12-10-18(11-13-21)16-26(28)23(29)14-15-25(26,31)17-20-8-4-5-9-22(20)24(30)19-6-2-1-3-7-19/h1-13,31H,14-17H2/t25-,26+/m1/s1
InChIKeyKGJDAJKLOXZJAJ-FTJBHMTQSA-N
MW481.36 g/mol
LogP5.27
Rot. Bonds6

About cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one

cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one (PubChem CID 134961565) has the molecular formula C26H22BrFO3 and a molecular weight of 481.36 g/mol. Its IUPAC name is cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one
PubChem CID134961565
Molecular FormulaC26H22BrFO3
Molecular Weight481.36 g/mol
Exact Mass480.07
IUPAC Namecis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one
SMILESO=C(c1ccccc1)c1ccccc1C[C@]1(O)CCC(=O)[C@@]1(F)Cc1ccc(Br)cc1
InChIInChI=1S/C26H22BrFO3/c27-21-12-10-18(11-13-21)16-26(28)23(29)14-15-25(26,31)17-20-8-4-5-9-22(20)24(30)19-6-2-1-3-7-19/h1-13,31H,14-17H2/t25-,26+/m1/s1
InChIKeyKGJDAJKLOXZJAJ-FTJBHMTQSA-N
XLogP5.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Indene-1,3(2H)-dione, 2-(2-(4-bromophenyl)-2-oxoethyl)-2-hydroxy-
CID 3054054
trans-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-fluoro-3-hydroxy-2-phenylcyclopentan-1-one
CID 134961564
cis-(2R,3R)-2-benzyl-3-[[2-(4-bromobenzoyl)phenyl]methyl]-2-fluoro-3-hydroxycyclopentan-1-one
CID 134961566
cis-(2R,3R)-3-[(2-benzoyl-5-methylphenyl)methyl]-2-benzyl-2-fluoro-3-hydroxycyclopentan-1-one
CID 134962297
cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-fluoro-3-hydroxy-2-methylcyclopentan-1-one
CID 134962595
3-(4-Bromophenyl)-2-fluoro-3-hydroxy-1,3-diphenylpropan-1-one
CID 132850436
3-(4-Bromophenyl)-2-fluoro-3-hydroxy-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 132850441
(E)-1-(4-bromophenyl)-4-hydroxy-4,4-diphenylbut-2-en-1-one
CID 177939538
2-[2-(4-Bromophenyl)-2-oxoethyl]-2-hydroxyindene-1,3-dione
CID 10473610
[(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone
CID 122230868

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one?
The IUPAC name of cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one (CID 134961565) is cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one.
What is the SMILES notation for cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one?
The canonical SMILES for cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one is O=C(c1ccccc1)c1ccccc1C[C@]1(O)CCC(=O)[C@@]1(F)Cc1ccc(Br)cc1.
What is the InChIKey of cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one?
The InChIKey is KGJDAJKLOXZJAJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H22BrFO3/c27-21-12-10-18(11-13-21)16-26(28)23(29)14-15-25(26,31)17-20-8-4-5-9-22(20)24(30)19-6-2-1-3-7-19/h1-13,31H,14-17H2/t25-,26+/m1/s1.
What are the key properties of cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one?
cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one has a molecular weight of 481.36 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one is sourced from PubChem (CID 134961565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).