trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one

C19H19BrO2 — CID 72713441

IUPACtrans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@H]2CCCC(=O)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrO2/c1-22-16-11-7-13(8-12-16)17-3-2-4-18(21)19(17)14-5-9-15(20)10-6-14/h5-12,17,19H,2-4H2,1H3/t17-,19+/m1/s1
InChIKeyPZNBAHFKNIKTME-MJGOQNOKSA-N
MW359.26 g/mol
LogP5.08
Rot. Bonds3

About trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one

trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one (PubChem CID 72713441) has the molecular formula C19H19BrO2 and a molecular weight of 359.26 g/mol. Its IUPAC name is trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one
PubChem CID72713441
Molecular FormulaC19H19BrO2
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Nametrans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@H]2CCCC(=O)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrO2/c1-22-16-11-7-13(8-12-16)17-3-2-4-18(21)19(17)14-5-9-15(20)10-6-14/h5-12,17,19H,2-4H2,1H3/t17-,19+/m1/s1
InChIKeyPZNBAHFKNIKTME-MJGOQNOKSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one
CID 134968216
N-[2-(4-bromophenyl)cyclohexyl]-4-methoxyaniline
CID 135074114
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
1-bromo-4-methoxybenzene;chromium;formaldehyde
CID 173400891
3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one
CID 81419198
2-(4-methoxyphenyl)piperidin-3-one;hydrochloride
CID 115044476
2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
(3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 59446081
(5R,6R)-5-(4-methoxyphenyl)-6-methyloxan-2-one
CID 15417025
10-(4-bromophenyl)-9-(4-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 42645872

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one (CID 72713441) is trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one is COc1ccc([C@H]2CCCC(=O)[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one?
The InChIKey is PZNBAHFKNIKTME-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H19BrO2/c1-22-16-11-7-13(8-12-16)17-3-2-4-18(21)19(17)14-5-9-15(20)10-6-14/h5-12,17,19H,2-4H2,1H3/t17-,19+/m1/s1.
What are the key properties of trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one?
trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one has a molecular weight of 359.26 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 72713441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).