ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate

C27H29BrO3Si — CID 177389102

IUPACethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C27H29BrO3Si/c1-5-30-26(29)25(21-13-12-14-22(28)19-21)20-31-32(27(2,3)4,23-15-8-6-9-16-23)24-17-10-7-11-18-24/h6-20H,5H2,1-4H3/b25-20+
InChIKeyYHGLYICBUWZMLF-LKUDQCMESA-N
MW509.52 g/mol
LogP5.93
Rot. Bonds7

About ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate

ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate (PubChem CID 177389102) has the molecular formula C27H29BrO3Si and a molecular weight of 509.52 g/mol. Its IUPAC name is ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate
PubChem CID177389102
Molecular FormulaC27H29BrO3Si
Molecular Weight509.52 g/mol
Exact Mass508.11
IUPAC Nameethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C27H29BrO3Si/c1-5-30-26(29)25(21-13-12-14-22(28)19-21)20-31-32(27(2,3)4,23-15-8-6-9-16-23)24-17-10-7-11-18-24/h6-20H,5H2,1-4H3/b25-20+
InChIKeyYHGLYICBUWZMLF-LKUDQCMESA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylprop-2-enoate
CID 11844681
ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate
CID 91045017
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate
CID 54421897
diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
CID 177463160
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate
CID 90724731
ethyl N-benzoyl-3-bromobenzenecarboximidate
CID 118586783

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate?
The IUPAC name of ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate (CID 177389102) is ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate is CCOC(=O)/C(=C/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate?
The InChIKey is YHGLYICBUWZMLF-LKUDQCMESA-N. The full InChI is InChI=1S/C27H29BrO3Si/c1-5-30-26(29)25(21-13-12-14-22(28)19-21)20-31-32(27(2,3)4,23-15-8-6-9-16-23)24-17-10-7-11-18-24/h6-20H,5H2,1-4H3/b25-20+.
What are the key properties of ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate?
ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate has a molecular weight of 509.52 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(3-bromophenyl)-3-[tert-butyl(diphenyl)silyl]oxyprop-2-enoate is sourced from PubChem (CID 177389102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).