[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid

C13H10BCl3O4 — CID 156686350

IUPAC[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid
SMILESCOc1cc(Cl)ccc1Oc1c(Cl)cc(B(O)O)cc1Cl
InChIInChI=1S/C13H10BCl3O4/c1-20-12-6-8(15)2-3-11(12)21-13-9(16)4-7(14(18)19)5-10(13)17/h2-6,18-19H,1H3
InChIKeyHTGVHABDEUTQIN-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.13
Rot. Bonds4

About [3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid

[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid (PubChem CID 156686350) has the molecular formula C13H10BCl3O4 and a molecular weight of 347.39 g/mol. Its IUPAC name is [3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid
PubChem CID156686350
Molecular FormulaC13H10BCl3O4
Molecular Weight347.39 g/mol
Exact Mass345.97
IUPAC Name[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid
SMILESCOc1cc(Cl)ccc1Oc1c(Cl)cc(B(O)O)cc1Cl
InChIInChI=1S/C13H10BCl3O4/c1-20-12-6-8(15)2-3-11(12)21-13-9(16)4-7(14(18)19)5-10(13)17/h2-6,18-19H,1H3
InChIKeyHTGVHABDEUTQIN-UHFFFAOYSA-N
XLogP3.13
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid
CID 66601935
(3,4-dichloro-5-methoxyphenyl)boronic acid
CID 163201370
(3-chloro-4-hydroxy-5-methoxyphenyl)boronic acid
CID 53216587
methyl 3-methoxy-4-(2,4,6-trichlorophenoxy)benzoate
CID 131879057
(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid
CID 56776637
(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid
CID 56776645
(5-chloro-2-methoxyphenyl) methyl carbonate
CID 170342081
CID 175597573
CID 175597573
3-chloro-4-(4-chloro-2-methoxyphenoxy)benzamide
CID 86084993
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
5-chloro-1-(5-chloro-2-methoxyphenyl)-2,3-dimethoxybenzene
CID 143319889
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid?
The IUPAC name of [3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid (CID 156686350) is [3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid.
What is the SMILES notation for [3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid?
The canonical SMILES for [3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid is COc1cc(Cl)ccc1Oc1c(Cl)cc(B(O)O)cc1Cl.
What is the InChIKey of [3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid?
The InChIKey is HTGVHABDEUTQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BCl3O4/c1-20-12-6-8(15)2-3-11(12)21-13-9(16)4-7(14(18)19)5-10(13)17/h2-6,18-19H,1H3.
What are the key properties of [3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid?
[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid has a molecular weight of 347.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid is sourced from PubChem (CID 156686350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).