2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C35H38BBrO8 — CID 157476819

IUPAC2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESC.COc1cccc(Oc2ccc(C=O)c(B3OC(C)(C)C(C)(C)O3)c2)c1.COc1cccc(Oc2ccc(C=O)c(Br)c2)c1
InChIInChI=1S/C20H23BO5.C14H11BrO3.CH4/c1-19(2)20(3,4)26-21(25-19)18-12-17(10-9-14(18)13-22)24-16-8-6-7-15(11-16)23-5;1-17-11-3-2-4-12(7-11)18-13-6-5-10(9-16)14(15)8-13;/h6-13H,1-5H3;2-9H,1H3;1H4
InChIKeyBVROIGPFNNORFI-UHFFFAOYSA-N
MW677.40 g/mol
LogP8.30
Rot. Bonds9

About 2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 157476819) has the molecular formula C35H38BBrO8 and a molecular weight of 677.40 g/mol. Its IUPAC name is 2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID157476819
Molecular FormulaC35H38BBrO8
Molecular Weight677.40 g/mol
Exact Mass676.18
IUPAC Name2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESC.COc1cccc(Oc2ccc(C=O)c(B3OC(C)(C)C(C)(C)O3)c2)c1.COc1cccc(Oc2ccc(C=O)c(Br)c2)c1
InChIInChI=1S/C20H23BO5.C14H11BrO3.CH4/c1-19(2)20(3,4)26-21(25-19)18-12-17(10-9-14(18)13-22)24-16-8-6-7-15(11-16)23-5;1-17-11-3-2-4-12(7-11)18-13-6-5-10(9-16)14(15)8-13;/h6-13H,1-5H3;2-9H,1H3;1H4
InChIKeyBVROIGPFNNORFI-UHFFFAOYSA-N
XLogP8.30
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.40
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59525492
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477
4-methoxy-2-(3-methoxyphenoxy)benzaldehyde
CID 122403845
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
methyl 3-(3-bromo-4-formylphenoxy)benzoate
CID 59525517
5-bromo-2-(3-methoxyphenoxy)benzaldehyde
CID 114061306
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
CID 167740881
2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157298277
azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride
CID 161385936
3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595163
2-(2-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915674
1-methoxy-3-[4-[4-(3-methoxyphenoxy)phenoxy]phenoxy]benzene
CID 139804491

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 157476819) is 2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is C.COc1cccc(Oc2ccc(C=O)c(B3OC(C)(C)C(C)(C)O3)c2)c1.COc1cccc(Oc2ccc(C=O)c(Br)c2)c1.
What is the InChIKey of 2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is BVROIGPFNNORFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BO5.C14H11BrO3.CH4/c1-19(2)20(3,4)26-21(25-19)18-12-17(10-9-14(18)13-22)24-16-8-6-7-15(11-16)23-5;1-17-11-3-2-4-12(7-11)18-13-6-5-10(9-16)14(15)8-13;/h6-13H,1-5H3;2-9H,1H3;1H4.
What are the key properties of 2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 677.40 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-methoxyphenoxy)benzaldehyde;methane;4-(3-methoxyphenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 157476819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).