ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate

C19H28Cl2O3Si — CID 102343029

IUPACethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C(Cl)(Cl)C(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C19H28Cl2O3Si/c1-7-23-16(22)13-14-19(20,21)17(15-11-9-8-10-12-15)24-25(5,6)18(2,3)4/h8-14,17H,7H2,1-6H3/b14-13+
InChIKeyKILUZMLEAHKCEW-BUHFOSPRSA-N
MW403.42 g/mol
LogP6.04
Rot. Bonds7

About ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate

ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate (PubChem CID 102343029) has the molecular formula C19H28Cl2O3Si and a molecular weight of 403.42 g/mol. Its IUPAC name is ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate
PubChem CID102343029
Molecular FormulaC19H28Cl2O3Si
Molecular Weight403.42 g/mol
Exact Mass402.12
IUPAC Nameethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C(Cl)(Cl)C(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C19H28Cl2O3Si/c1-7-23-16(22)13-14-19(20,21)17(15-11-9-8-10-12-15)24-25(5,6)18(2,3)4/h8-14,17H,7H2,1-6H3/b14-13+
InChIKeyKILUZMLEAHKCEW-BUHFOSPRSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl (E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-nitro-5-phenylhex-2-enoate
CID 50906502
ethyl (E)-3-[2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-6-methyl-4-pyridinyl]prop-2-enoate
CID 56838749
ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate
CID 102455634
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-phenylnon-2-enoate
CID 134835436
ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate
CID 135026288
ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate
CID 101352563
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate
CID 177493092
ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate
CID 11080652
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pent-2-enoate
CID 11703319
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate (CID 102343029) is ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate is CCOC(=O)/C=C/C(Cl)(Cl)C(O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate?
The InChIKey is KILUZMLEAHKCEW-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H28Cl2O3Si/c1-7-23-16(22)13-14-19(20,21)17(15-11-9-8-10-12-15)24-25(5,6)18(2,3)4/h8-14,17H,7H2,1-6H3/b14-13+.
What are the key properties of ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate?
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate has a molecular weight of 403.42 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate is sourced from PubChem (CID 102343029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).