methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate

C17H22BrNO3 — CID 171078312

IUPACmethyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate
SMILESCOC(=O)C(C)(CCOCC(C)(C)C#N)c1cccc(Br)c1
InChIInChI=1S/C17H22BrNO3/c1-16(2,11-19)12-22-9-8-17(3,15(20)21-4)13-6-5-7-14(18)10-13/h5-7,10H,8-9,12H2,1-4H3
InChIKeyRVFYKJNINRRHEJ-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.84
Rot. Bonds7

About methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate

methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate (PubChem CID 171078312) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate
PubChem CID171078312
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Namemethyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate
SMILESCOC(=O)C(C)(CCOCC(C)(C)C#N)c1cccc(Br)c1
InChIInChI=1S/C17H22BrNO3/c1-16(2,11-19)12-22-9-8-17(3,15(20)21-4)13-6-5-7-14(18)10-13/h5-7,10H,8-9,12H2,1-4H3
InChIKeyRVFYKJNINRRHEJ-UHFFFAOYSA-N
XLogP3.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate
CID 171079543
methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
CID 171076715
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one
CID 171078696
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate
CID 171077562
2-(3-bromophenyl)-1-methoxypropan-2-ol
CID 79566424
2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid
CID 167505619
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate?
The IUPAC name of methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate (CID 171078312) is methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate?
The canonical SMILES for methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate is COC(=O)C(C)(CCOCC(C)(C)C#N)c1cccc(Br)c1.
What is the InChIKey of methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate?
The InChIKey is RVFYKJNINRRHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-16(2,11-19)12-22-9-8-17(3,15(20)21-4)13-6-5-7-14(18)10-13/h5-7,10H,8-9,12H2,1-4H3.
What are the key properties of methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate?
methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate has a molecular weight of 368.27 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate is sourced from PubChem (CID 171078312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).