tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate

C16H20BrNO3 — CID 171820800

IUPACtert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate
SMILESCOc1cc(Br)ccc1C(C#N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrNO3/c1-16(2,3)21-15(19)8-5-11(10-18)13-7-6-12(17)9-14(13)20-4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyWLICIAYOCBDUEW-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate

tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate (PubChem CID 171820800) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate
PubChem CID171820800
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nametert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate
SMILESCOc1cc(Br)ccc1C(C#N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrNO3/c1-16(2,3)21-15(19)8-5-11(10-18)13-7-6-12(17)9-14(13)20-4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyWLICIAYOCBDUEW-UHFFFAOYSA-N
XLogP4.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate
CID 142451263
tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate
CID 116659255
tert-butyl (4S)-4-(4-bromophenoxy)pentanoate
CID 153054942
1-(4-bromo-2-methoxyphenyl)-5,5-dimethylhexan-1-amine
CID 114210883
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid
CID 103440278
ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
CID 171204821
4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112519287
1-(4-bromo-2-methoxyphenyl)butan-1-ol
CID 115780858
tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate
CID 59914280
(4-bromo-2-methoxyphenyl)-(2,5-dibromophenyl)methanol
CID 115369715
1-(4-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 112705506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate?
The IUPAC name of tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate (CID 171820800) is tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate is COc1cc(Br)ccc1C(C#N)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate?
The InChIKey is WLICIAYOCBDUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-16(2,3)21-15(19)8-5-11(10-18)13-7-6-12(17)9-14(13)20-4/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate?
tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate has a molecular weight of 354.24 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate is sourced from PubChem (CID 171820800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).