methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate

C23H26BrNO6 — CID 159350911

IUPACmethyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(Br)c1.COC(=O)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C12H13NO3.C11H13BrO3/c1-8(2)16-11-5-4-9(12(14)15-3)6-10(11)7-13;1-7(2)15-10-5-4-8(6-9(10)12)11(13)14-3/h4-6,8H,1-3H3;4-7H,1-3H3
InChIKeyLHHTXZGLFCGZEU-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.15
Rot. Bonds6

About methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate

methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate (PubChem CID 159350911) has the molecular formula C23H26BrNO6 and a molecular weight of 492.37 g/mol. Its IUPAC name is methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
PubChem CID159350911
Molecular FormulaC23H26BrNO6
Molecular Weight492.37 g/mol
Exact Mass491.09
IUPAC Namemethyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(Br)c1.COC(=O)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C12H13NO3.C11H13BrO3/c1-8(2)16-11-5-4-9(12(14)15-3)6-10(11)7-13;1-7(2)15-10-5-4-8(6-9(10)12)11(13)14-3/h4-6,8H,1-3H3;4-7H,1-3H3
InChIKeyLHHTXZGLFCGZEU-UHFFFAOYSA-N
XLogP5.15
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate with MolForge

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Related Compounds

methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
CID 139560138
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 25467110
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012970
3-cyano-4-(1-sulfanylethoxy)benzoic acid
CID 151714235
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239
N-(4-acetylphenyl)-3-bromo-4-propan-2-yloxybenzamide
CID 17355171
methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 24652239

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate (CID 159350911) is methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate is COC(=O)c1ccc(OC(C)C)c(Br)c1.COC(=O)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate?
The InChIKey is LHHTXZGLFCGZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.C11H13BrO3/c1-8(2)16-11-5-4-9(12(14)15-3)6-10(11)7-13;1-7(2)15-10-5-4-8(6-9(10)12)11(13)14-3/h4-6,8H,1-3H3;4-7H,1-3H3.
What are the key properties of methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate?
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate has a molecular weight of 492.37 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate is sourced from PubChem (CID 159350911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).