6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate

C25H31Cl3O6Si — CID 142627722

IUPAC6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(COc2ccc(/C=C/C(=O)OCCCCCC[Si](Cl)(Cl)Cl)cc2OC)cc1OC
InChIInChI=1S/C25H31Cl3O6Si/c1-30-21-11-9-20(17-23(21)31-2)18-34-22-12-8-19(16-24(22)32-3)10-13-25(29)33-14-6-4-5-7-15-35(26,27)28/h8-13,16-17H,4-7,14-15,18H2,1-3H3/b13-10+
InChIKeyOLRKTLPHXWBEQO-JLHYYAGUSA-N
MW561.96 g/mol
LogP7.06
Rot. Bonds15

About 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate

6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 142627722) has the molecular formula C25H31Cl3O6Si and a molecular weight of 561.96 g/mol. Its IUPAC name is 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID142627722
Molecular FormulaC25H31Cl3O6Si
Molecular Weight561.96 g/mol
Exact Mass560.10
IUPAC Name6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(COc2ccc(/C=C/C(=O)OCCCCCC[Si](Cl)(Cl)Cl)cc2OC)cc1OC
InChIInChI=1S/C25H31Cl3O6Si/c1-30-21-11-9-20(17-23(21)31-2)18-34-22-12-8-19(16-24(22)32-3)10-13-25(29)33-14-6-4-5-7-15-35(26,27)28/h8-13,16-17H,4-7,14-15,18H2,1-3H3/b13-10+
InChIKeyOLRKTLPHXWBEQO-JLHYYAGUSA-N
XLogP7.06
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 140988185
[2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 140988184
6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate
CID 140988117
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
CID 67577148

Frequently Asked Questions

What is the IUPAC name of 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 142627722) is 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate is COc1ccc(COc2ccc(/C=C/C(=O)OCCCCCC[Si](Cl)(Cl)Cl)cc2OC)cc1OC.
What is the InChIKey of 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is OLRKTLPHXWBEQO-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H31Cl3O6Si/c1-30-21-11-9-20(17-23(21)31-2)18-34-22-12-8-19(16-24(22)32-3)10-13-25(29)33-14-6-4-5-7-15-35(26,27)28/h8-13,16-17H,4-7,14-15,18H2,1-3H3/b13-10+.
What are the key properties of 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 561.96 g/mol, XLogP of 7.06, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-trichlorosilylhexyl (E)-3-[4-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 142627722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).