ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate

C18H27ClO4Si — CID 90282055

IUPACethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)c1ccc(OCOCC[Si](C)(C)C)cc1Cl
InChIInChI=1S/C18H27ClO4Si/c1-6-22-18(20)11-14(2)16-8-7-15(12-17(16)19)23-13-21-9-10-24(3,4)5/h7-8,11-12H,6,9-10,13H2,1-5H3
InChIKeyDWOGYOINYKJMII-UHFFFAOYSA-N
MW370.95 g/mol
LogP5.00
Rot. Bonds9

About ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate

ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate (PubChem CID 90282055) has the molecular formula C18H27ClO4Si and a molecular weight of 370.95 g/mol. Its IUPAC name is ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate
PubChem CID90282055
Molecular FormulaC18H27ClO4Si
Molecular Weight370.95 g/mol
Exact Mass370.14
IUPAC Nameethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)c1ccc(OCOCC[Si](C)(C)C)cc1Cl
InChIInChI=1S/C18H27ClO4Si/c1-6-22-18(20)11-14(2)16-8-7-15(12-17(16)19)23-13-21-9-10-24(3,4)5/h7-8,11-12H,6,9-10,13H2,1-5H3
InChIKeyDWOGYOINYKJMII-UHFFFAOYSA-N
XLogP5.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.95
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate?
The IUPAC name of ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate (CID 90282055) is ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate.
What is the SMILES notation for ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate?
The canonical SMILES for ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate is CCOC(=O)C=C(C)c1ccc(OCOCC[Si](C)(C)C)cc1Cl.
What is the InChIKey of ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate?
The InChIKey is DWOGYOINYKJMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO4Si/c1-6-22-18(20)11-14(2)16-8-7-15(12-17(16)19)23-13-21-9-10-24(3,4)5/h7-8,11-12H,6,9-10,13H2,1-5H3.
What are the key properties of ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate?
ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate has a molecular weight of 370.95 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate is sourced from PubChem (CID 90282055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).