ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

C22H30O4Si — CID 15093062

IUPACethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(/C=C/c2ccccc2)C(OC)(O[Si](C)(C)C)C=CC1
InChIInChI=1S/C22H30O4Si/c1-6-25-21(23)19-13-10-16-22(24-2,26-27(3,4)5)20(17-19)15-14-18-11-8-7-9-12-18/h7-12,14-17,20H,6,13H2,1-5H3/b15-14+
InChIKeyMVLGNHBZCAZIFX-CCEZHUSRSA-N
MW386.56 g/mol
LogP4.96
Rot. Bonds7

About ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 15093062) has the molecular formula C22H30O4Si and a molecular weight of 386.56 g/mol. Its IUPAC name is ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
PubChem CID15093062
Molecular FormulaC22H30O4Si
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Nameethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(/C=C/c2ccccc2)C(OC)(O[Si](C)(C)C)C=CC1
InChIInChI=1S/C22H30O4Si/c1-6-25-21(23)19-13-10-16-22(24-2,26-27(3,4)5)20(17-19)15-14-18-11-8-7-9-12-18/h7-12,14-17,20H,6,13H2,1-5H3/b15-14+
InChIKeyMVLGNHBZCAZIFX-CCEZHUSRSA-N
XLogP4.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (CID 15093062) is ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is CCOC(=O)C1=CC(/C=C/c2ccccc2)C(OC)(O[Si](C)(C)C)C=CC1.
What is the InChIKey of ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The InChIKey is MVLGNHBZCAZIFX-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H30O4Si/c1-6-25-21(23)19-13-10-16-22(24-2,26-27(3,4)5)20(17-19)15-14-18-11-8-7-9-12-18/h7-12,14-17,20H,6,13H2,1-5H3/b15-14+.
What are the key properties of ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 386.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-3-[(E)-2-phenylethenyl]-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 15093062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).