6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate

C28H37Cl3O4Si — CID 140988117

IUPAC6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate
SMILESCCCCCCOc1cc(-c2ccc(/C=C/C(=O)OCCCCCC[Si](Cl)(Cl)Cl)cc2)ccc1OC
InChIInChI=1S/C28H37Cl3O4Si/c1-3-4-5-8-19-34-27-22-25(16-17-26(27)33-2)24-14-11-23(12-15-24)13-18-28(32)35-20-9-6-7-10-21-36(29,30)31/h11-18,22H,3-10,19-21H2,1-2H3/b18-13+
InChIKeyNBVIZHPWXKCVJS-QGOAFFKASA-N
MW572.05 g/mol
LogP9.09
Rot. Bonds17

About 6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate

6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate (PubChem CID 140988117) has the molecular formula C28H37Cl3O4Si and a molecular weight of 572.05 g/mol. Its IUPAC name is 6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate
PubChem CID140988117
Molecular FormulaC28H37Cl3O4Si
Molecular Weight572.05 g/mol
Exact Mass570.15
IUPAC Name6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate
SMILESCCCCCCOc1cc(-c2ccc(/C=C/C(=O)OCCCCCC[Si](Cl)(Cl)Cl)cc2)ccc1OC
InChIInChI=1S/C28H37Cl3O4Si/c1-3-4-5-8-19-34-27-22-25(16-17-26(27)33-2)24-14-11-23(12-15-24)13-18-28(32)35-20-9-6-7-10-21-36(29,30)31/h11-18,22H,3-10,19-21H2,1-2H3/b18-13+
InChIKeyNBVIZHPWXKCVJS-QGOAFFKASA-N
XLogP9.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.05
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate
CID 140988143
7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 140988185
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 142627722
[2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 140988184
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680

Frequently Asked Questions

What is the IUPAC name of 6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate?
The IUPAC name of 6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate (CID 140988117) is 6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for 6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate?
The canonical SMILES for 6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate is CCCCCCOc1cc(-c2ccc(/C=C/C(=O)OCCCCCC[Si](Cl)(Cl)Cl)cc2)ccc1OC.
What is the InChIKey of 6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate?
The InChIKey is NBVIZHPWXKCVJS-QGOAFFKASA-N. The full InChI is InChI=1S/C28H37Cl3O4Si/c1-3-4-5-8-19-34-27-22-25(16-17-26(27)33-2)24-14-11-23(12-15-24)13-18-28(32)35-20-9-6-7-10-21-36(29,30)31/h11-18,22H,3-10,19-21H2,1-2H3/b18-13+.
What are the key properties of 6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate?
6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate has a molecular weight of 572.05 g/mol, XLogP of 9.09, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 140988117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).