1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C34H34BBrCl2F2O4 — CID 165070797

IUPAC1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(C)c(-c2c(F)cccc2Cl)cc1B1OC(C)(C)C(C)(C)O1.COc1cc(C)c(-c2c(F)cccc2Cl)cc1Br
InChIInChI=1S/C20H23BClFO3.C14H11BrClFO/c1-12-10-17(24-6)14(21-25-19(2,3)20(4,5)26-21)11-13(12)18-15(22)8-7-9-16(18)23;1-8-6-13(18-2)10(15)7-9(8)14-11(16)4-3-5-12(14)17/h7-11H,1-6H3;3-7H,1-2H3
InChIKeySSHNVLCNOGOLCD-UHFFFAOYSA-N
MW706.26 g/mol
LogP9.99
Rot. Bonds5

About 1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 165070797) has the molecular formula C34H34BBrCl2F2O4 and a molecular weight of 706.26 g/mol. Its IUPAC name is 1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID165070797
Molecular FormulaC34H34BBrCl2F2O4
Molecular Weight706.26 g/mol
Exact Mass704.11
IUPAC Name1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(C)c(-c2c(F)cccc2Cl)cc1B1OC(C)(C)C(C)(C)O1.COc1cc(C)c(-c2c(F)cccc2Cl)cc1Br
InChIInChI=1S/C20H23BClFO3.C14H11BrClFO/c1-12-10-17(24-6)14(21-25-19(2,3)20(4,5)26-21)11-13(12)18-15(22)8-7-9-16(18)23;1-8-6-13(18-2)10(15)7-9(8)14-11(16)4-3-5-12(14)17/h7-11H,1-6H3;3-7H,1-2H3
InChIKeySSHNVLCNOGOLCD-UHFFFAOYSA-N
XLogP9.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.26
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113443503
1-chloro-2-(2,4-dimethoxyphenyl)-3-fluorobenzene
CID 146431475
2-(2-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91800309
2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687746
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
1-bromo-5-fluoro-2-methoxy-4-methylbenzene
CID 57022351
4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 165079889
2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153474188
5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
CID 167503644
1-(2-chloro-6-fluorophenyl)-2,5-difluoro-4-methylbenzene
CID 103587069
2-[3-chloro-2-(3-chlorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156903319

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 165070797) is 1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(C)c(-c2c(F)cccc2Cl)cc1B1OC(C)(C)C(C)(C)O1.COc1cc(C)c(-c2c(F)cccc2Cl)cc1Br.
What is the InChIKey of 1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SSHNVLCNOGOLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BClFO3.C14H11BrClFO/c1-12-10-17(24-6)14(21-25-19(2,3)20(4,5)26-21)11-13(12)18-15(22)8-7-9-16(18)23;1-8-6-13(18-2)10(15)7-9(8)14-11(16)4-3-5-12(14)17/h7-11H,1-6H3;3-7H,1-2H3.
What are the key properties of 1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 706.26 g/mol, XLogP of 9.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylbenzene;2-[5-(2-chloro-6-fluorophenyl)-2-methoxy-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 165070797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).