cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one

C19H16Br2O3 — CID 102573648

IUPACcis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one
SMILESO=C1CC[C@H](C(=O)c2ccc(Br)cc2)[C@@](O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H16Br2O3/c20-14-5-1-12(2-6-14)18(23)17-10-9-16(22)11-19(17,24)13-3-7-15(21)8-4-13/h1-8,17,24H,9-11H2/t17-,19+/m1/s1
InChIKeyWVKAWOCXUBPQKF-MJGOQNOKSA-N
MW452.14 g/mol
LogP4.65
Rot. Bonds3

About cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one

cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one (PubChem CID 102573648) has the molecular formula C19H16Br2O3 and a molecular weight of 452.14 g/mol. Its IUPAC name is cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one
PubChem CID102573648
Molecular FormulaC19H16Br2O3
Molecular Weight452.14 g/mol
Exact Mass449.95
IUPAC Namecis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one
SMILESO=C1CC[C@H](C(=O)c2ccc(Br)cc2)[C@@](O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H16Br2O3/c20-14-5-1-12(2-6-14)18(23)17-10-9-16(22)11-19(17,24)13-3-7-15(21)8-4-13/h1-8,17,24H,9-11H2/t17-,19+/m1/s1
InChIKeyWVKAWOCXUBPQKF-MJGOQNOKSA-N
XLogP4.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.14
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-Bromophenyl)propyl]-3-hydroxy-naphthalene-1,4-dione
CID 502600
2-[2-(4-Bromophenyl)-2-oxoethyl]benzoic acid
CID 10734359
3-[1,5-Bis(4-bromophenyl)-1,5-dioxopentan-3-yl]benzoic acid
CID 44368668
(3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one
CID 154717090
3-[(2-Bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 289850
1-(4-Bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1-difluoropropan-2-ol
CID 160187004
1-(4-Bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol
CID 164959034
7-Hydroxy-1,7,7-triphenylheptane-1,3,5-trione
CID 260423
3-Benzhydryl-6-bromo-4-hydroxynaphthalene-1,2-dione
CID 344347
(2-Hydroxy-2-phenylcyclohexyl)-phenylmethanone
CID 12931980
(3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one
CID 72945069
(3R,4S,5R)-4-benzoyl-3-hydroxy-3,5-diphenylcyclohexan-1-one
CID 101352069

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one?
The IUPAC name of cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one (CID 102573648) is cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one.
What is the SMILES notation for cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one?
The canonical SMILES for cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one is O=C1CC[C@H](C(=O)c2ccc(Br)cc2)[C@@](O)(c2ccc(Br)cc2)C1.
What is the InChIKey of cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one?
The InChIKey is WVKAWOCXUBPQKF-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H16Br2O3/c20-14-5-1-12(2-6-14)18(23)17-10-9-16(22)11-19(17,24)13-3-7-15(21)8-4-13/h1-8,17,24H,9-11H2/t17-,19+/m1/s1.
What are the key properties of cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one?
cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one has a molecular weight of 452.14 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one is sourced from PubChem (CID 102573648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).