3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid

C19H27Cl3O4Si — CID 67577148

IUPAC3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C19H27Cl3O4Si/c1-2-25-18-15-16(10-12-19(23)24)9-11-17(18)26-13-7-5-3-4-6-8-14-27(20,21)22/h9-12,15H,2-8,13-14H2,1H3,(H,23,24)
InChIKeyOSFQMILVHHQHBO-UHFFFAOYSA-N
MW453.87 g/mol
LogP6.56
Rot. Bonds14

About 3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid

3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid (PubChem CID 67577148) has the molecular formula C19H27Cl3O4Si and a molecular weight of 453.87 g/mol. Its IUPAC name is 3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
PubChem CID67577148
Molecular FormulaC19H27Cl3O4Si
Molecular Weight453.87 g/mol
Exact Mass452.07
IUPAC Name3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C19H27Cl3O4Si/c1-2-25-18-15-16(10-12-19(23)24)9-11-17(18)26-13-7-5-3-4-6-8-14-27(20,21)22/h9-12,15H,2-8,13-14H2,1H3,(H,23,24)
InChIKeyOSFQMILVHHQHBO-UHFFFAOYSA-N
XLogP6.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.87
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 20988708
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211
7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 140988185
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate
CID 54025550
3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4220929
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid (CID 67577148) is 3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid is CCOc1cc(C=CC(=O)O)ccc1OCCCCCCCC[Si](Cl)(Cl)Cl.
What is the InChIKey of 3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid?
The InChIKey is OSFQMILVHHQHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl3O4Si/c1-2-25-18-15-16(10-12-19(23)24)9-11-17(18)26-13-7-5-3-4-6-8-14-27(20,21)22/h9-12,15H,2-8,13-14H2,1H3,(H,23,24).
What are the key properties of 3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid?
3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid has a molecular weight of 453.87 g/mol, XLogP of 6.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67577148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).