methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate

C22H27BrO3 — CID 67485418

IUPACmethyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate
SMILESCOC(=O)c1ccc(C(CC(C)(C)C)Oc2cc(C)c(Br)c(C)c2)cc1
InChIInChI=1S/C22H27BrO3/c1-14-11-18(12-15(2)20(14)23)26-19(13-22(3,4)5)16-7-9-17(10-8-16)21(24)25-6/h7-12,19H,13H2,1-6H3
InChIKeyPMGCZQTZHJJEDN-UHFFFAOYSA-N
MW419.36 g/mol
LogP6.41
Rot. Bonds5

About methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate

methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate (PubChem CID 67485418) has the molecular formula C22H27BrO3 and a molecular weight of 419.36 g/mol. Its IUPAC name is methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate
PubChem CID67485418
Molecular FormulaC22H27BrO3
Molecular Weight419.36 g/mol
Exact Mass418.11
IUPAC Namemethyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate
SMILESCOC(=O)c1ccc(C(CC(C)(C)C)Oc2cc(C)c(Br)c(C)c2)cc1
InChIInChI=1S/C22H27BrO3/c1-14-11-18(12-15(2)20(14)23)26-19(13-22(3,4)5)16-7-9-17(10-8-16)21(24)25-6/h7-12,19H,13H2,1-6H3
InChIKeyPMGCZQTZHJJEDN-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate with MolForge

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Related Compounds

methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate
CID 67485268
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen
CID 159210257
methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
CID 154721723
methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate
CID 107722368
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165
methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate
CID 89368906
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[1-[4-bromo-3-(1,3-dioxan-2-yl)phenoxy]-3-methylbutyl]benzoate
CID 67153378
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate
CID 59416637

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate?
The IUPAC name of methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate (CID 67485418) is methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate?
The canonical SMILES for methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate is COC(=O)c1ccc(C(CC(C)(C)C)Oc2cc(C)c(Br)c(C)c2)cc1.
What is the InChIKey of methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate?
The InChIKey is PMGCZQTZHJJEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrO3/c1-14-11-18(12-15(2)20(14)23)26-19(13-22(3,4)5)16-7-9-17(10-8-16)21(24)25-6/h7-12,19H,13H2,1-6H3.
What are the key properties of methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate?
methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate has a molecular weight of 419.36 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate is sourced from PubChem (CID 67485418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).