2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one

C29H36BrClN2O4 — CID 10281998

IUPAC2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one
SMILESCOc1ccc(Br)cc1Cn1c(CC(CCC(C)C)C(=O)c2ccc(OC)c(OC)c2Cl)nc(C)c1C
InChIInChI=1S/C29H36BrClN2O4/c1-17(2)8-9-20(28(34)23-11-13-25(36-6)29(37-7)27(23)31)15-26-32-18(3)19(4)33(26)16-21-14-22(30)10-12-24(21)35-5/h10-14,17,20H,8-9,15-16H2,1-7H3
InChIKeyUKJNDGJFMLZSAR-UHFFFAOYSA-N
MW591.97 g/mol
LogP7.47
Rot. Bonds12

About 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one

2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one (PubChem CID 10281998) has the molecular formula C29H36BrClN2O4 and a molecular weight of 591.97 g/mol. Its IUPAC name is 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one
PubChem CID10281998
Molecular FormulaC29H36BrClN2O4
Molecular Weight591.97 g/mol
Exact Mass590.15
IUPAC Name2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one
SMILESCOc1ccc(Br)cc1Cn1c(CC(CCC(C)C)C(=O)c2ccc(OC)c(OC)c2Cl)nc(C)c1C
InChIInChI=1S/C29H36BrClN2O4/c1-17(2)8-9-20(28(34)23-11-13-25(36-6)29(37-7)27(23)31)15-26-32-18(3)19(4)33(26)16-21-14-22(30)10-12-24(21)35-5/h10-14,17,20H,8-9,15-16H2,1-7H3
InChIKeyUKJNDGJFMLZSAR-UHFFFAOYSA-N
XLogP7.47
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.97
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one with MolForge

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Related Compounds

N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 23555795
2-chloro-N-[[4,5-dimethyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10163844
2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid
CID 10281081
2-chloro-3,4-dimethoxy-N-[[1-[(2-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]methyl]-N-(3-methylbutyl)benzamide
CID 70134950
N-[(1-benzyl-4,5-dichloroimidazol-2-yl)methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10301806
3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one
CID 103344108
ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
CID 70135430
3-[(5-bromo-2-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63769907
2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105083638
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70249366

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one?
The IUPAC name of 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one (CID 10281998) is 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one.
What is the SMILES notation for 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one?
The canonical SMILES for 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one is COc1ccc(Br)cc1Cn1c(CC(CCC(C)C)C(=O)c2ccc(OC)c(OC)c2Cl)nc(C)c1C.
What is the InChIKey of 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one?
The InChIKey is UKJNDGJFMLZSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrClN2O4/c1-17(2)8-9-20(28(34)23-11-13-25(36-6)29(37-7)27(23)31)15-26-32-18(3)19(4)33(26)16-21-14-22(30)10-12-24(21)35-5/h10-14,17,20H,8-9,15-16H2,1-7H3.
What are the key properties of 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one?
2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one has a molecular weight of 591.97 g/mol, XLogP of 7.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-bromo-2-methoxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-1-(2-chloro-3,4-dimethoxyphenyl)-5-methylhexan-1-one is sourced from PubChem (CID 10281998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).