2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole

C36H29Br2NO7 — CID 159264511

IUPAC2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole
SMILESCOc1cc(Br)c(-c2nc3ccccc3o2)cc1OCc1ccccc1.COc1cc(Br)c(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C21H16BrNO3.C15H13BrO4/c1-24-19-12-16(22)15(21-23-17-9-5-6-10-18(17)26-21)11-20(19)25-13-14-7-3-2-4-8-14;1-19-13-8-12(16)11(15(17)18)7-14(13)20-9-10-5-3-2-4-6-10/h2-12H,13H2,1H3;2-8H,9H2,1H3,(H,17,18)
InChIKeyKWXUDCYBONMAOL-UHFFFAOYSA-N
MW747.44 g/mol
LogP9.58
Rot. Bonds10

About 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole

2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole (PubChem CID 159264511) has the molecular formula C36H29Br2NO7 and a molecular weight of 747.44 g/mol. Its IUPAC name is 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole
PubChem CID159264511
Molecular FormulaC36H29Br2NO7
Molecular Weight747.44 g/mol
Exact Mass745.03
IUPAC Name2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole
SMILESCOc1cc(Br)c(-c2nc3ccccc3o2)cc1OCc1ccccc1.COc1cc(Br)c(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C21H16BrNO3.C15H13BrO4/c1-24-19-12-16(22)15(21-23-17-9-5-6-10-18(17)26-21)11-20(19)25-13-14-7-3-2-4-8-14;1-19-13-8-12(16)11(15(17)18)7-14(13)20-9-10-5-3-2-4-6-10/h2-12H,13H2,1H3;2-8H,9H2,1H3,(H,17,18)
InChIKeyKWXUDCYBONMAOL-UHFFFAOYSA-N
XLogP9.58
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.44
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole
CID 121392545
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
2-bromo-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methyl-5-phenylmethoxybenzamide
CID 20568689
2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077153
1-bromo-5-methoxy-2-(nitrosomethyl)-4-phenylmethoxybenzene
CID 126540380
3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126302535
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3,5-difluoro-4-phenylmethoxybenzamide
CID 168787277
(5-bromo-4-methoxy-2-phenylmethoxyphenoxy)-tert-butyl-dimethylsilane
CID 59089862

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole?
The IUPAC name of 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole (CID 159264511) is 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole is COc1cc(Br)c(-c2nc3ccccc3o2)cc1OCc1ccccc1.COc1cc(Br)c(C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole?
The InChIKey is KWXUDCYBONMAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO3.C15H13BrO4/c1-24-19-12-16(22)15(21-23-17-9-5-6-10-18(17)26-21)11-20(19)25-13-14-7-3-2-4-8-14;1-19-13-8-12(16)11(15(17)18)7-14(13)20-9-10-5-3-2-4-6-10/h2-12H,13H2,1H3;2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole?
2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole has a molecular weight of 747.44 g/mol, XLogP of 9.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole is sourced from PubChem (CID 159264511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).