ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate

C33H52O6Si — CID 23657586

IUPACethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate
SMILESCCCCCCCCCCOc1cc(O[Si](C)(C)C(C)(C)C)cc(-c2c(OC)cc(C(=O)OCC)cc2OC)c1
InChIInChI=1S/C33H52O6Si/c1-10-12-13-14-15-16-17-18-19-38-27-20-25(21-28(24-27)39-40(8,9)33(3,4)5)31-29(35-6)22-26(23-30(31)36-7)32(34)37-11-2/h20-24H,10-19H2,1-9H3
InChIKeyRQQAZKGBHZEZLG-UHFFFAOYSA-N
MW572.86 g/mol
LogP9.45
Rot. Bonds17

About ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate

ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate (PubChem CID 23657586) has the molecular formula C33H52O6Si and a molecular weight of 572.86 g/mol. Its IUPAC name is ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate
PubChem CID23657586
Molecular FormulaC33H52O6Si
Molecular Weight572.86 g/mol
Exact Mass572.35
IUPAC Nameethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate
SMILESCCCCCCCCCCOc1cc(O[Si](C)(C)C(C)(C)C)cc(-c2c(OC)cc(C(=O)OCC)cc2OC)c1
InChIInChI=1S/C33H52O6Si/c1-10-12-13-14-15-16-17-18-19-38-27-20-25(21-28(24-27)39-40(8,9)33(3,4)5)31-29(35-6)22-26(23-30(31)36-7)32(34)37-11-2/h20-24H,10-19H2,1-9H3
InChIKeyRQQAZKGBHZEZLG-UHFFFAOYSA-N
XLogP9.45
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.86
LogP ≤ 59.45
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'}

Analyze ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate 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

ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate
CID 91742551
octyl 3,4,5-trimethoxybenzoate
CID 54343365
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate
CID 11499194
(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
CID 59372710
[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone
CID 171060871

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate?
The IUPAC name of ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate (CID 23657586) is ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate.
What is the SMILES notation for ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate?
The canonical SMILES for ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate is CCCCCCCCCCOc1cc(O[Si](C)(C)C(C)(C)C)cc(-c2c(OC)cc(C(=O)OCC)cc2OC)c1.
What is the InChIKey of ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate?
The InChIKey is RQQAZKGBHZEZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O6Si/c1-10-12-13-14-15-16-17-18-19-38-27-20-25(21-28(24-27)39-40(8,9)33(3,4)5)31-29(35-6)22-26(23-30(31)36-7)32(34)37-11-2/h20-24H,10-19H2,1-9H3.
What are the key properties of ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate?
ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate has a molecular weight of 572.86 g/mol, XLogP of 9.45, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate is sourced from PubChem (CID 23657586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).