ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate

C16H20BrNO3 — CID 132579994

IUPACethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate
SMILESCCOC(=O)C(C)(C)/C=C(\NC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO3/c1-5-21-15(20)16(3,4)10-14(18-11(2)19)12-6-8-13(17)9-7-12/h6-10H,5H2,1-4H3,(H,18,19)/b14-10-
InChIKeyOBZOREZEHFTZPT-UVTDQMKNSA-N
MW354.24 g/mol
LogP3.52
Rot. Bonds5

About ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate

ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate (PubChem CID 132579994) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate
PubChem CID132579994
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nameethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate
SMILESCCOC(=O)C(C)(C)/C=C(\NC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO3/c1-5-21-15(20)16(3,4)10-14(18-11(2)19)12-6-8-13(17)9-7-12/h6-10H,5H2,1-4H3,(H,18,19)/b14-10-
InChIKeyOBZOREZEHFTZPT-UVTDQMKNSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl (Z)-3-acetamido-3-(4-chlorophenyl)prop-2-enoate
CID 11334658
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate
CID 177399381
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate?
The IUPAC name of ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate (CID 132579994) is ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate?
The canonical SMILES for ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate is CCOC(=O)C(C)(C)/C=C(\NC(C)=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate?
The InChIKey is OBZOREZEHFTZPT-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-5-21-15(20)16(3,4)10-14(18-11(2)19)12-6-8-13(17)9-7-12/h6-10H,5H2,1-4H3,(H,18,19)/b14-10-.
What are the key properties of ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate?
ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate has a molecular weight of 354.24 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate is sourced from PubChem (CID 132579994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).