4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde

C31H40O4Si — CID 59544366

IUPAC4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCc1cc(-c2cccc(COc3ccc(C=O)cc3)c2C)c(C)cc1OCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H40O4Si/c1-22-19-30(33-16-17-35-36(7,8)31(4,5)6)23(2)18-29(22)28-11-9-10-26(24(28)3)21-34-27-14-12-25(20-32)13-15-27/h9-15,18-20H,16-17,21H2,1-8H3
InChIKeyCWXRTJKTTWUSTH-UHFFFAOYSA-N
MW504.74 g/mol
LogP8.07
Rot. Bonds10

About 4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde

4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 59544366) has the molecular formula C31H40O4Si and a molecular weight of 504.74 g/mol. Its IUPAC name is 4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
PubChem CID59544366
Molecular FormulaC31H40O4Si
Molecular Weight504.74 g/mol
Exact Mass504.27
IUPAC Name4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCc1cc(-c2cccc(COc3ccc(C=O)cc3)c2C)c(C)cc1OCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H40O4Si/c1-22-19-30(33-16-17-35-36(7,8)31(4,5)6)23(2)18-29(22)28-11-9-10-26(24(28)3)21-34-27-14-12-25(20-32)13-15-27/h9-15,18-20H,16-17,21H2,1-8H3
InChIKeyCWXRTJKTTWUSTH-UHFFFAOYSA-N
XLogP8.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The IUPAC name of 4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde (CID 59544366) is 4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde is Cc1cc(-c2cccc(COc3ccc(C=O)cc3)c2C)c(C)cc1OCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The InChIKey is CWXRTJKTTWUSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O4Si/c1-22-19-30(33-16-17-35-36(7,8)31(4,5)6)23(2)18-29(22)28-11-9-10-26(24(28)3)21-34-27-14-12-25(20-32)13-15-27/h9-15,18-20H,16-17,21H2,1-8H3.
What are the key properties of 4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 504.74 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 59544366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).