7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C18H25Cl3O4Si — CID 140988185

IUPAC7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCCCCCCC[Si](Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C18H25Cl3O4Si/c1-23-16-10-8-15(14-17(16)24-2)9-11-18(22)25-12-6-4-3-5-7-13-26(19,20)21/h8-11,14H,3-7,12-13H2,1-2H3/b11-9+
InChIKeyUGCRZZWVKCBNRS-PKNBQFBNSA-N
MW439.84 g/mol
LogP5.87
Rot. Bonds12

About 7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 140988185) has the molecular formula C18H25Cl3O4Si and a molecular weight of 439.84 g/mol. Its IUPAC name is 7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID140988185
Molecular FormulaC18H25Cl3O4Si
Molecular Weight439.84 g/mol
Exact Mass438.06
IUPAC Name7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCCCCCCC[Si](Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C18H25Cl3O4Si/c1-23-16-10-8-15(14-17(16)24-2)9-11-18(22)25-12-6-4-3-5-7-13-26(19,20)21/h8-11,14H,3-7,12-13H2,1-2H3/b11-9+
InChIKeyUGCRZZWVKCBNRS-PKNBQFBNSA-N
XLogP5.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.84
LogP ≤ 55.87
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-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
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate
CID 140988117
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822

Frequently Asked Questions

What is the IUPAC name of 7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of 7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 140988185) is 7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCCCCCCC[Si](Cl)(Cl)Cl)cc1OC.
What is the InChIKey of 7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is UGCRZZWVKCBNRS-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H25Cl3O4Si/c1-23-16-10-8-15(14-17(16)24-2)9-11-18(22)25-12-6-4-3-5-7-13-26(19,20)21/h8-11,14H,3-7,12-13H2,1-2H3/b11-9+.
What are the key properties of 7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 439.84 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 140988185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).