diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate

C19H27BrO4 — CID 166139358

IUPACdiethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate
SMILESCCOC(=O)C(C)C(C(=O)OCC)c1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C19H27BrO4/c1-7-23-17(21)12(3)16(18(22)24-8-2)14-10-9-13(11-15(14)20)19(4,5)6/h9-12,16H,7-8H2,1-6H3
InChIKeyHICDCSLZSPFUBF-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.59
Rot. Bonds6

About diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate

diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate (PubChem CID 166139358) has the molecular formula C19H27BrO4 and a molecular weight of 399.33 g/mol. Its IUPAC name is diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate
PubChem CID166139358
Molecular FormulaC19H27BrO4
Molecular Weight399.33 g/mol
Exact Mass398.11
IUPAC Namediethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate
SMILESCCOC(=O)C(C)C(C(=O)OCC)c1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C19H27BrO4/c1-7-23-17(21)12(3)16(18(22)24-8-2)14-10-9-13(11-15(14)20)19(4,5)6/h9-12,16H,7-8H2,1-6H3
InChIKeyHICDCSLZSPFUBF-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
CID 104571404
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
CID 170948751
ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate
CID 117485139
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid
CID 105424940
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 70316429
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171867229
2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid
CID 116945103
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 114060842
2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol
CID 117459199

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate?
The IUPAC name of diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate (CID 166139358) is diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate.
What is the SMILES notation for diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate?
The canonical SMILES for diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate is CCOC(=O)C(C)C(C(=O)OCC)c1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate?
The InChIKey is HICDCSLZSPFUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO4/c1-7-23-17(21)12(3)16(18(22)24-8-2)14-10-9-13(11-15(14)20)19(4,5)6/h9-12,16H,7-8H2,1-6H3.
What are the key properties of diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate?
diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate has a molecular weight of 399.33 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate is sourced from PubChem (CID 166139358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).