trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one

C22H24Br2O3 — CID 95387471

IUPACtrans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
SMILESCOc1ccc(Br)c(C[C@@H]2CCC[C@@H](Cc3cc(OC)ccc3Br)C2=O)c1
InChIInChI=1S/C22H24Br2O3/c1-26-18-6-8-20(23)16(12-18)10-14-4-3-5-15(22(14)25)11-17-13-19(27-2)7-9-21(17)24/h6-9,12-15H,3-5,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyNJPFJBIRBGBWBH-GJZGRUSLSA-N
MW496.24 g/mol
LogP6.00
Rot. Bonds6

About trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one

trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one (PubChem CID 95387471) has the molecular formula C22H24Br2O3 and a molecular weight of 496.24 g/mol. Its IUPAC name is trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
PubChem CID95387471
Molecular FormulaC22H24Br2O3
Molecular Weight496.24 g/mol
Exact Mass494.01
IUPAC Nametrans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
SMILESCOc1ccc(Br)c(C[C@@H]2CCC[C@@H](Cc3cc(OC)ccc3Br)C2=O)c1
InChIInChI=1S/C22H24Br2O3/c1-26-18-6-8-20(23)16(12-18)10-14-4-3-5-15(22(14)25)11-17-13-19(27-2)7-9-21(17)24/h6-9,12-15H,3-5,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyNJPFJBIRBGBWBH-GJZGRUSLSA-N
XLogP6.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.24
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one 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

3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 104679407
2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one
CID 65323404
3-[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-amine
CID 65326004
4-[(2-bromo-5-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120425
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
2-[(2-bromo-5-methoxyphenyl)methyl]-4-methylcyclohexan-1-amine
CID 65323362
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methoxycyclopentan-1-amine
CID 65324218
N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81027318
1-bromo-2-(2-cyclobutylethoxymethyl)-4-methoxybenzene
CID 106203735
(2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide
CID 65326541
(3R)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367542
1-bromo-4-methoxy-2-[(3-methoxycyclohexyl)oxymethyl]benzene
CID 65326385

Frequently Asked Questions

What is the IUPAC name of trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one?
The IUPAC name of trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one (CID 95387471) is trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one?
The canonical SMILES for trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one is COc1ccc(Br)c(C[C@@H]2CCC[C@@H](Cc3cc(OC)ccc3Br)C2=O)c1.
What is the InChIKey of trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one?
The InChIKey is NJPFJBIRBGBWBH-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H24Br2O3/c1-26-18-6-8-20(23)16(12-18)10-14-4-3-5-15(22(14)25)11-17-13-19(27-2)7-9-21(17)24/h6-9,12-15H,3-5,10-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one?
trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one has a molecular weight of 496.24 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 95387471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).