[(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate

C19H29ClO4Si — CID 71623565

IUPAC[(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate
SMILESCOc1cc(/C=C/[C@@H](CCl)OC(C)=O)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H29ClO4Si/c1-14(21)23-16(13-20)10-8-15-9-11-17(18(12-15)22-5)24-25(6,7)19(2,3)4/h8-12,16H,13H2,1-7H3/b10-8+/t16-/m0/s1
InChIKeyHHBHHRODIAYNDI-DZZUKKPASA-N
MW384.98 g/mol
LogP5.26
Rot. Bonds7

About [(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate

[(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate (PubChem CID 71623565) has the molecular formula C19H29ClO4Si and a molecular weight of 384.98 g/mol. Its IUPAC name is [(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate
PubChem CID71623565
Molecular FormulaC19H29ClO4Si
Molecular Weight384.98 g/mol
Exact Mass384.15
IUPAC Name[(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate
SMILESCOc1cc(/C=C/[C@@H](CCl)OC(C)=O)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H29ClO4Si/c1-14(21)23-16(13-20)10-8-15-9-11-17(18(12-15)22-5)24-25(6,7)19(2,3)4/h8-12,16H,13H2,1-7H3/b10-8+/t16-/m0/s1
InChIKeyHHBHHRODIAYNDI-DZZUKKPASA-N
XLogP5.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.98
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 71314377
(NE)-N-[[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]methylidene]hydroxylamine
CID 11380504
(E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylpent-4-ene-1,3-dione
CID 59028477
3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one
CID 72529949
[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate
CID 176849429
[4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate
CID 169435460
tert-butyl-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-dimethylsilane
CID 5386557
sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate
CID 169435459
N-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methylidene]hydroxylamine
CID 72751377
2-amino-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethanone
CID 167726239
(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
CID 162958577
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate?
The IUPAC name of [(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate (CID 71623565) is [(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate?
The canonical SMILES for [(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate is COc1cc(/C=C/[C@@H](CCl)OC(C)=O)ccc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate?
The InChIKey is HHBHHRODIAYNDI-DZZUKKPASA-N. The full InChI is InChI=1S/C19H29ClO4Si/c1-14(21)23-16(13-20)10-8-15-9-11-17(18(12-15)22-5)24-25(6,7)19(2,3)4/h8-12,16H,13H2,1-7H3/b10-8+/t16-/m0/s1.
What are the key properties of [(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate?
[(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate has a molecular weight of 384.98 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-chlorobut-3-en-2-yl] acetate is sourced from PubChem (CID 71623565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).