1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one

C42H51BrO6 — CID 157072904

IUPAC1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc(Br)c(C)c1.COc1ccc(C2CCC(=O)CC2)cc1.COc1ccc(C2CCC(O)(c3ccc(OC)cc3C)CC2)cc1
InChIInChI=1S/C21H26O3.C13H16O2.C8H9BrO/c1-15-14-19(24-3)8-9-20(15)21(22)12-10-17(11-13-21)16-4-6-18(23-2)7-5-16;1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10;1-6-5-7(10-2)3-4-8(6)9/h4-9,14,17,22H,10-13H2,1-3H3;4-5,8-10H,2-3,6-7H2,1H3;3-5H,1-2H3
InChIKeyACQHQHKYUNBHSY-UHFFFAOYSA-N
MW731.77 g/mol
LogP10.25
Rot. Bonds7

About 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one

1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one (PubChem CID 157072904) has the molecular formula C42H51BrO6 and a molecular weight of 731.77 g/mol. Its IUPAC name is 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one
PubChem CID157072904
Molecular FormulaC42H51BrO6
Molecular Weight731.77 g/mol
Exact Mass730.29
IUPAC Name1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc(Br)c(C)c1.COc1ccc(C2CCC(=O)CC2)cc1.COc1ccc(C2CCC(O)(c3ccc(OC)cc3C)CC2)cc1
InChIInChI=1S/C21H26O3.C13H16O2.C8H9BrO/c1-15-14-19(24-3)8-9-20(15)21(22)12-10-17(11-13-21)16-4-6-18(23-2)7-5-16;1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10;1-6-5-7(10-2)3-4-8(6)9/h4-9,14,17,22H,10-13H2,1-3H3;4-5,8-10H,2-3,6-7H2,1H3;3-5H,1-2H3
InChIKeyACQHQHKYUNBHSY-UHFFFAOYSA-N
XLogP10.25
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.77
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one with MolForge

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Related Compounds

4-ethyl-1-(4-methoxy-2-methylphenyl)cyclohexan-1-ol
CID 65313174
1-(4-methoxy-2-methylphenyl)-4,4-dimethylcycloheptan-1-ol
CID 65313647
3-(4-methoxyphenyl)cyclopentan-1-one
CID 14090910
3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961352
1-(4,4-dimethylcyclohexyl)-4-methoxybenzene
CID 18414650
3-(4-methoxy-2-methylphenyl)thiolan-3-ol
CID 79950374
1-(4-fluoro-2-methylphenyl)-4-phenylcyclohexan-1-ol
CID 63409294
4-[(2-bromo-5-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120425
2'-bromo-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-one
CID 164583447
1-(4-bromophenyl)-4-methoxy-2-methylbenzene;1-[4-(4-methoxy-2-methylphenyl)phenyl]-4-(4-propylcyclohexyl)cyclohexan-1-ol;4-(4-propylcyclohexyl)cyclohexan-1-one
CID 158652220
1-amino-4-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 22145272
2-bromo-5-methoxy-N-(4-oxocyclohexyl)benzamide
CID 43652918

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one (CID 157072904) is 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one is COc1ccc(Br)c(C)c1.COc1ccc(C2CCC(=O)CC2)cc1.COc1ccc(C2CCC(O)(c3ccc(OC)cc3C)CC2)cc1.
What is the InChIKey of 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one?
The InChIKey is ACQHQHKYUNBHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3.C13H16O2.C8H9BrO/c1-15-14-19(24-3)8-9-20(15)21(22)12-10-17(11-13-21)16-4-6-18(23-2)7-5-16;1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10;1-6-5-7(10-2)3-4-8(6)9/h4-9,14,17,22H,10-13H2,1-3H3;4-5,8-10H,2-3,6-7H2,1H3;3-5H,1-2H3.
What are the key properties of 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one?
1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one has a molecular weight of 731.77 g/mol, XLogP of 10.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-2-methylbenzene;1-(4-methoxy-2-methylphenyl)-4-(4-methoxyphenyl)cyclohexan-1-ol;4-(4-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 157072904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).