(Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal

C26H28O4Si — CID 57337104

IUPAC(Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal
SMILESCC(C)(C)[Si](C)(C)Oc1c(/C=C\C=O)c(-c2ccccc2)cc2cc3c(cc12)OCO3
InChIInChI=1S/C26H28O4Si/c1-26(2,3)31(4,5)30-25-20(12-9-13-27)21(18-10-7-6-8-11-18)14-19-15-23-24(16-22(19)25)29-17-28-23/h6-16H,17H2,1-5H3/b12-9-
InChIKeyYEQQMMYGQGPAHW-XFXZXTDPSA-N
MW432.59 g/mol
LogP6.83
Rot. Bonds5

About (Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal

(Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal (PubChem CID 57337104) has the molecular formula C26H28O4Si and a molecular weight of 432.59 g/mol. Its IUPAC name is (Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal
PubChem CID57337104
Molecular FormulaC26H28O4Si
Molecular Weight432.59 g/mol
Exact Mass432.18
IUPAC Name(Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal
SMILESCC(C)(C)[Si](C)(C)Oc1c(/C=C\C=O)c(-c2ccccc2)cc2cc3c(cc12)OCO3
InChIInChI=1S/C26H28O4Si/c1-26(2,3)31(4,5)30-25-20(12-9-13-27)21(18-10-7-6-8-11-18)14-19-15-23-24(16-22(19)25)29-17-28-23/h6-16H,17H2,1-5H3/b12-9-
InChIKeyYEQQMMYGQGPAHW-XFXZXTDPSA-N
XLogP6.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal?
The IUPAC name of (Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal (CID 57337104) is (Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal.
What is the SMILES notation for (Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal?
The canonical SMILES for (Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal is CC(C)(C)[Si](C)(C)Oc1c(/C=C\C=O)c(-c2ccccc2)cc2cc3c(cc12)OCO3.
What is the InChIKey of (Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal?
The InChIKey is YEQQMMYGQGPAHW-XFXZXTDPSA-N. The full InChI is InChI=1S/C26H28O4Si/c1-26(2,3)31(4,5)30-25-20(12-9-13-27)21(18-10-7-6-8-11-18)14-19-15-23-24(16-22(19)25)29-17-28-23/h6-16H,17H2,1-5H3/b12-9-.
What are the key properties of (Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal?
(Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal has a molecular weight of 432.59 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[tert-butyl(dimethyl)silyl]oxy-7-phenylbenzo[f][1,3]benzodioxol-6-yl]prop-2-enal is sourced from PubChem (CID 57337104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).