methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate

C20H29FO3Si — CID 67429097

IUPACmethyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate
SMILESCOC(=O)/C=C(/CC1CC1)c1cccc(O[Si](C)(C)C(C)(C)C)c1F
InChIInChI=1S/C20H29FO3Si/c1-20(2,3)25(5,6)24-17-9-7-8-16(19(17)21)15(12-14-10-11-14)13-18(22)23-4/h7-9,13-14H,10-12H2,1-6H3/b15-13-
InChIKeyNPJVSLRTCCUQNA-SQFISAMPSA-N
MW364.53 g/mol
LogP5.57
Rot. Bonds6

About methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate

methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate (PubChem CID 67429097) has the molecular formula C20H29FO3Si and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate
PubChem CID67429097
Molecular FormulaC20H29FO3Si
Molecular Weight364.53 g/mol
Exact Mass364.19
IUPAC Namemethyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate
SMILESCOC(=O)/C=C(/CC1CC1)c1cccc(O[Si](C)(C)C(C)(C)C)c1F
InChIInChI=1S/C20H29FO3Si/c1-20(2,3)25(5,6)24-17-9-7-8-16(19(17)21)15(12-14-10-11-14)13-18(22)23-4/h7-9,13-14H,10-12H2,1-6H3/b15-13-
InChIKeyNPJVSLRTCCUQNA-SQFISAMPSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate?
The IUPAC name of methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate (CID 67429097) is methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate is COC(=O)/C=C(/CC1CC1)c1cccc(O[Si](C)(C)C(C)(C)C)c1F.
What is the InChIKey of methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate?
The InChIKey is NPJVSLRTCCUQNA-SQFISAMPSA-N. The full InChI is InChI=1S/C20H29FO3Si/c1-20(2,3)25(5,6)24-17-9-7-8-16(19(17)21)15(12-14-10-11-14)13-18(22)23-4/h7-9,13-14H,10-12H2,1-6H3/b15-13-.
What are the key properties of methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate?
methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate has a molecular weight of 364.53 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-4-cyclopropylbut-2-enoate is sourced from PubChem (CID 67429097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).