[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C24H27Cl2NO4Si — CID 167448306

IUPAC[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC1CC(OC(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)C1
InChIInChI=1S/C24H27Cl2NO4Si/c1-24(2,3)32(4,5)31-19-12-18(13-19)29-23(28)14-6-7-20-21(10-14)30-22(27-20)15-8-16(25)11-17(26)9-15/h6-11,18-19H,12-13H2,1-5H3
InChIKeyWFEKESHFBIGIJW-UHFFFAOYSA-N
MW492.48 g/mol
LogP7.51
Rot. Bonds5

About [3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 167448306) has the molecular formula C24H27Cl2NO4Si and a molecular weight of 492.48 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID167448306
Molecular FormulaC24H27Cl2NO4Si
Molecular Weight492.48 g/mol
Exact Mass491.11
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC1CC(OC(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)C1
InChIInChI=1S/C24H27Cl2NO4Si/c1-24(2,3)32(4,5)31-19-12-18(13-19)29-23(28)14-6-7-20-21(10-14)30-22(27-20)15-8-16(25)11-17(26)9-15/h6-11,18-19H,12-13H2,1-5H3
InChIKeyWFEKESHFBIGIJW-UHFFFAOYSA-N
XLogP7.51
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 171722808
[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813915
(3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448199
6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448270
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 167448268
[3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 166681730
3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
(3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448257
2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045836

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 167448306) is [3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is CC(C)(C)[Si](C)(C)OC1CC(OC(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)C1.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is WFEKESHFBIGIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO4Si/c1-24(2,3)32(4,5)31-19-12-18(13-19)29-23(28)14-6-7-20-21(10-14)30-22(27-20)15-8-16(25)11-17(26)9-15/h6-11,18-19H,12-13H2,1-5H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 492.48 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 167448306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).