ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate

C20H33ClO4Si — CID 102453799

IUPACethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate
SMILESCCOC(=O)c1c(CCl)cc(OC)cc1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H33ClO4Si/c1-9-24-20(22)19-16(12-21)10-17(23-8)11-18(19)25-26(13(2)3,14(4)5)15(6)7/h10-11,13-15H,9,12H2,1-8H3
InChIKeyQDBOJUPHHBOANK-UHFFFAOYSA-N
MW401.02 g/mol
LogP6.16
Rot. Bonds9

About ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate

ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate (PubChem CID 102453799) has the molecular formula C20H33ClO4Si and a molecular weight of 401.02 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate
PubChem CID102453799
Molecular FormulaC20H33ClO4Si
Molecular Weight401.02 g/mol
Exact Mass400.18
IUPAC Nameethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate
SMILESCCOC(=O)c1c(CCl)cc(OC)cc1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H33ClO4Si/c1-9-24-20(22)19-16(12-21)10-17(23-8)11-18(19)25-26(13(2)3,14(4)5)15(6)7/h10-11,13-15H,9,12H2,1-8H3
InChIKeyQDBOJUPHHBOANK-UHFFFAOYSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.02
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate 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 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate
CID 11739633
ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
CID 171019605
ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate
CID 162129376
methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate
CID 171022992
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
diethyl 2,6-dimethyl-4-(2,4,6-trimethoxyphenyl)pyridine-3,5-dicarboxylate
CID 135122096
ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate
CID 102013587
ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate
CID 91579948
ethyl 2-(chloromethyl)-4-cyano-6-(difluoromethoxy)benzoate
CID 134650442
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
ethyl 2-chloro-4-[4-tri(propan-2-yl)silyloxyphenyl]pyridine-3-carboxylate
CID 102590449
ethyl 4-chloro-2-(difluoromethyl)-5-methoxypyridine-3-carboxylate
CID 134684705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate?
The IUPAC name of ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate (CID 102453799) is ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate is CCOC(=O)c1c(CCl)cc(OC)cc1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate?
The InChIKey is QDBOJUPHHBOANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClO4Si/c1-9-24-20(22)19-16(12-21)10-17(23-8)11-18(19)25-26(13(2)3,14(4)5)15(6)7/h10-11,13-15H,9,12H2,1-8H3.
What are the key properties of ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate?
ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate has a molecular weight of 401.02 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate is sourced from PubChem (CID 102453799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).