methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate

C35H47BrO5Si — CID 123962491

IUPACmethyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate
SMILESCOC(=O)c1cc(Br)c(OCc2ccccc2)c(CO[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C35H47BrO5Si/c1-33(2,3)42(34(4,5)6,35(7,8)9)41-24-28-30(39-22-25-17-13-11-14-18-25)27(32(37)38-10)21-29(36)31(28)40-23-26-19-15-12-16-20-26/h11-21H,22-24H2,1-10H3
InChIKeyQPJCWAIBQCLZDG-UHFFFAOYSA-N
MW655.75 g/mol
LogP10.26
Rot. Bonds10

About methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate

methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate (PubChem CID 123962491) has the molecular formula C35H47BrO5Si and a molecular weight of 655.75 g/mol. Its IUPAC name is methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate
PubChem CID123962491
Molecular FormulaC35H47BrO5Si
Molecular Weight655.75 g/mol
Exact Mass654.24
IUPAC Namemethyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate
SMILESCOC(=O)c1cc(Br)c(OCc2ccccc2)c(CO[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C35H47BrO5Si/c1-33(2,3)42(34(4,5)6,35(7,8)9)41-24-28-30(39-22-25-17-13-11-14-18-25)27(32(37)38-10)21-29(36)31(28)40-23-26-19-15-12-16-20-26/h11-21H,22-24H2,1-10H3
InChIKeyQPJCWAIBQCLZDG-UHFFFAOYSA-N
XLogP10.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate with MolForge

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Related Compounds

methyl 5-ethenyl-3-hydroxy-2-phenylmethoxybenzoate
CID 118992954
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
5-bromo-N-methoxy-2,3-dimethyl-4-phenylmethoxybenzamide
CID 87130031
methyl 5-chloro-3-fluoro-2-phenylmethoxybenzoate
CID 164895372
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
CID 13255232
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
methyl 3-bromo-8-phenylmethoxynaphthalene-1-carboxylate
CID 172528451
methyl 6-phenylmethoxy-1H-indole-4-carboxylate
CID 138110778
dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate
CID 20755865
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate?
The IUPAC name of methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate (CID 123962491) is methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate.
What is the SMILES notation for methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate?
The canonical SMILES for methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate is COC(=O)c1cc(Br)c(OCc2ccccc2)c(CO[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate?
The InChIKey is QPJCWAIBQCLZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47BrO5Si/c1-33(2,3)42(34(4,5)6,35(7,8)9)41-24-28-30(39-22-25-17-13-11-14-18-25)27(32(37)38-10)21-29(36)31(28)40-23-26-19-15-12-16-20-26/h11-21H,22-24H2,1-10H3.
What are the key properties of methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate?
methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate has a molecular weight of 655.75 g/mol, XLogP of 10.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate is sourced from PubChem (CID 123962491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).