7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

C35H36BBrN2O6 — CID 160751206

IUPAC7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESBrc1ccc(OCc2ccccc2)c2ncoc12.C.CC1(C)OB(c2ccc(OCc3ccccc3)c3ncoc23)OC1(C)C
InChIInChI=1S/C20H22BNO4.C14H10BrNO2.CH4/c1-19(2)20(3,4)26-21(25-19)15-10-11-16(17-18(15)24-13-22-17)23-12-14-8-6-5-7-9-14;15-11-6-7-12(13-14(11)18-9-16-13)17-8-10-4-2-1-3-5-10;/h5-11,13H,12H2,1-4H3;1-7,9H,8H2;1H4
InChIKeyRWVODSSUARZKOB-UHFFFAOYSA-N
MW671.40 g/mol
LogP8.51
Rot. Bonds7

About 7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (PubChem CID 160751206) has the molecular formula C35H36BBrN2O6 and a molecular weight of 671.40 g/mol. Its IUPAC name is 7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
PubChem CID160751206
Molecular FormulaC35H36BBrN2O6
Molecular Weight671.40 g/mol
Exact Mass670.18
IUPAC Name7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESBrc1ccc(OCc2ccccc2)c2ncoc12.C.CC1(C)OB(c2ccc(OCc3ccccc3)c3ncoc23)OC1(C)C
InChIInChI=1S/C20H22BNO4.C14H10BrNO2.CH4/c1-19(2)20(3,4)26-21(25-19)15-10-11-16(17-18(15)24-13-22-17)23-12-14-8-6-5-7-9-14;15-11-6-7-12(13-14(11)18-9-16-13)17-8-10-4-2-1-3-5-10;/h5-11,13H,12H2,1-4H3;1-7,9H,8H2;1H4
InChIKeyRWVODSSUARZKOB-UHFFFAOYSA-N
XLogP8.51
TPSA88.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.40
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146035032
5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 164893517
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 67417952
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164896051
3-chloro-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 121235341
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-(5-tert-butyl-2-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895231
N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 166594078

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The IUPAC name of 7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (CID 160751206) is 7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is Brc1ccc(OCc2ccccc2)c2ncoc12.C.CC1(C)OB(c2ccc(OCc3ccccc3)c3ncoc23)OC1(C)C.
What is the InChIKey of 7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The InChIKey is RWVODSSUARZKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BNO4.C14H10BrNO2.CH4/c1-19(2)20(3,4)26-21(25-19)15-10-11-16(17-18(15)24-13-22-17)23-12-14-8-6-5-7-9-14;15-11-6-7-12(13-14(11)18-9-16-13)17-8-10-4-2-1-3-5-10;/h5-11,13H,12H2,1-4H3;1-7,9H,8H2;1H4.
What are the key properties of 7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole has a molecular weight of 671.40 g/mol, XLogP of 8.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 160751206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).