3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal

C21H34F2O3Si2 — CID 173241052

IUPAC3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal
SMILESCCCC(F)[Si](C)(C)Oc1ccc(C=CC=O)cc1O[Si](C)(C)C(F)CCC
InChIInChI=1S/C21H34F2O3Si2/c1-7-10-20(22)27(3,4)25-18-14-13-17(12-9-15-24)16-19(18)26-28(5,6)21(23)11-8-2/h9,12-16,20-21H,7-8,10-11H2,1-6H3
InChIKeyIHWDHRCTDGZKFX-UHFFFAOYSA-N
MW428.67 g/mol
LogP6.42
Rot. Bonds12

About 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal

3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal (PubChem CID 173241052) has the molecular formula C21H34F2O3Si2 and a molecular weight of 428.67 g/mol. Its IUPAC name is 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal
PubChem CID173241052
Molecular FormulaC21H34F2O3Si2
Molecular Weight428.67 g/mol
Exact Mass428.20
IUPAC Name3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal
SMILESCCCC(F)[Si](C)(C)Oc1ccc(C=CC=O)cc1O[Si](C)(C)C(F)CCC
InChIInChI=1S/C21H34F2O3Si2/c1-7-10-20(22)27(3,4)25-18-14-13-17(12-9-15-24)16-19(18)26-28(5,6)21(23)11-8-2/h9,12-16,20-21H,7-8,10-11H2,1-6H3
InChIKeyIHWDHRCTDGZKFX-UHFFFAOYSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.67
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
CID 169460078
3-(3-methoxy-4-propoxyphenyl)prop-2-enal
CID 79331084
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
CID 155146746
(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
CID 12514233
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
CID 161195090
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal
CID 169459810
3-(4-heptan-2-ylphenyl)prop-2-enal
CID 175085661
3,4-bis[[2,2-dimethylpropyl(dimethyl)silyl]oxy]benzaldehyde
CID 141349992

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal?
The IUPAC name of 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal (CID 173241052) is 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal.
What is the SMILES notation for 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal?
The canonical SMILES for 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal is CCCC(F)[Si](C)(C)Oc1ccc(C=CC=O)cc1O[Si](C)(C)C(F)CCC.
What is the InChIKey of 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal?
The InChIKey is IHWDHRCTDGZKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O3Si2/c1-7-10-20(22)27(3,4)25-18-14-13-17(12-9-15-24)16-19(18)26-28(5,6)21(23)11-8-2/h9,12-16,20-21H,7-8,10-11H2,1-6H3.
What are the key properties of 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal?
3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal has a molecular weight of 428.67 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis[[1-fluorobutyl(dimethyl)silyl]oxy]phenyl]prop-2-enal is sourced from PubChem (CID 173241052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).