3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde

C21H27ClO4Si — CID 171066387

IUPAC3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde
SMILESC[Si](C)(C)CCOCOCCOc1ccccc1-c1ccc(C=O)cc1Cl
InChIInChI=1S/C21H27ClO4Si/c1-27(2,3)13-12-25-16-24-10-11-26-21-7-5-4-6-19(21)18-9-8-17(15-23)14-20(18)22/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyIBPXIDDFHPDJPG-UHFFFAOYSA-N
MW406.98 g/mol
LogP5.53
Rot. Bonds11

About 3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde

3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde (PubChem CID 171066387) has the molecular formula C21H27ClO4Si and a molecular weight of 406.98 g/mol. Its IUPAC name is 3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde
PubChem CID171066387
Molecular FormulaC21H27ClO4Si
Molecular Weight406.98 g/mol
Exact Mass406.14
IUPAC Name3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde
SMILESC[Si](C)(C)CCOCOCCOc1ccccc1-c1ccc(C=O)cc1Cl
InChIInChI=1S/C21H27ClO4Si/c1-27(2,3)13-12-25-16-24-10-11-26-21-7-5-4-6-19(21)18-9-8-17(15-23)14-20(18)22/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyIBPXIDDFHPDJPG-UHFFFAOYSA-N
XLogP5.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.98
LogP ≤ 55.53
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde?
The IUPAC name of 3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde (CID 171066387) is 3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde is C[Si](C)(C)CCOCOCCOc1ccccc1-c1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde?
The InChIKey is IBPXIDDFHPDJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO4Si/c1-27(2,3)13-12-25-16-24-10-11-26-21-7-5-4-6-19(21)18-9-8-17(15-23)14-20(18)22/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of 3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde?
3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde has a molecular weight of 406.98 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxy]phenyl]benzaldehyde is sourced from PubChem (CID 171066387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).