5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one

C22H30O5Si — CID 11361666

IUPAC5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H30O5Si/c1-22(2,3)28(7,8)27-21-19(25-5)14-11-16(20(21)26-6)15-9-12-17(23)18(24-4)13-10-15/h9-14H,1-8H3
InChIKeyJKRKUAZKQQXJFB-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.12
Rot. Bonds6

About 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one

5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one (PubChem CID 11361666) has the molecular formula C22H30O5Si and a molecular weight of 402.56 g/mol. Its IUPAC name is 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one
PubChem CID11361666
Molecular FormulaC22H30O5Si
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H30O5Si/c1-22(2,3)28(7,8)27-21-19(25-5)14-11-16(20(21)26-6)15-9-12-17(23)18(24-4)13-10-15/h9-14H,1-8H3
InChIKeyJKRKUAZKQQXJFB-UHFFFAOYSA-N
XLogP5.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one 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

4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
CID 15011206
1-(4-chlorophenyl)-2,3,4-trimethoxybenzene
CID 57161799
6-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxybenzaldehyde
CID 167722100
2-methoxy-5-(2-methylphenyl)cyclohepta-2,4,6-trien-1-one
CID 11715569
3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-methoxybenzaldehyde
CID 11701906
2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dimethoxyphenyl]phenoxy]acetaldehyde
CID 21049209
4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6,7,8-trimethoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 89415460
2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde
CID 39233741
2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde
CID 72725155
(4-bromo-2,6-dimethoxyphenoxy)-tert-butyl-dimethylsilane
CID 11089314
tert-butyl-dimethyl-(2,4,6-trimethoxyphenoxy)silane
CID 102281484
2-[4-(2,3,4-trimethoxyphenyl)phenyl]ethanamine
CID 82039666

Frequently Asked Questions

What is the IUPAC name of 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one (CID 11361666) is 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one is COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is JKRKUAZKQQXJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5Si/c1-22(2,3)28(7,8)27-21-19(25-5)14-11-16(20(21)26-6)15-9-12-17(23)18(24-4)13-10-15/h9-14H,1-8H3.
What are the key properties of 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one?
5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 402.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxyphenyl]-2-methoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 11361666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).