[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen

C13H15BCl2O3 — CID 159390577

IUPAC[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen
SMILESOB(O)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1.[H][H].[H][H]
InChIInChI=1S/C13H11BCl2O3.2H2/c15-11-3-1-2-9(6-11)8-19-13-5-4-10(14(17)18)7-12(13)16;;/h1-7,17-18H,8H2;2*1H
InChIKeyLMBDFWPUFTXMGX-UHFFFAOYSA-N
MW300.98 g/mol
LogP2.74
Rot. Bonds4

About [3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen

[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen (PubChem CID 159390577) has the molecular formula C13H15BCl2O3 and a molecular weight of 300.98 g/mol. Its IUPAC name is [3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen.

Molecular Properties

Compound Name[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen
PubChem CID159390577
Molecular FormulaC13H15BCl2O3
Molecular Weight300.98 g/mol
Exact Mass300.05
IUPAC Name[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen
SMILESOB(O)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1.[H][H].[H][H]
InChIInChI=1S/C13H11BCl2O3.2H2/c15-11-3-1-2-9(6-11)8-19-13-5-4-10(14(17)18)7-12(13)16;;/h1-7,17-18H,8H2;2*1H
InChIKeyLMBDFWPUFTXMGX-UHFFFAOYSA-N
XLogP2.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.98
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3-chlorophenyl)methoxy]benzoate
CID 8707027
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499398
2-[(3-chlorophenyl)methoxy]phenol
CID 18947333
2,5-bis[(3-chlorophenyl)methoxy]phenol
CID 139941886
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
3-chloro-4-[(3-chlorophenyl)methoxy]-N-(4-hydroxybutyl)benzamide
CID 25195088
2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
2-bromo-1-[(3-chlorophenyl)methoxy]-4-fluorobenzene
CID 28548362
[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]boronic acid
CID 64855051
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
[5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid
CID 131745601
1,4-dichloro-2-[(3-fluorophenyl)methoxy]benzene
CID 71651487

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen?
The IUPAC name of [3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen (CID 159390577) is [3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen.
What is the SMILES notation for [3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen?
The canonical SMILES for [3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen is OB(O)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1.[H][H].[H][H].
What is the InChIKey of [3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen?
The InChIKey is LMBDFWPUFTXMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BCl2O3.2H2/c15-11-3-1-2-9(6-11)8-19-13-5-4-10(14(17)18)7-12(13)16;;/h1-7,17-18H,8H2;2*1H.
What are the key properties of [3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen?
[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen has a molecular weight of 300.98 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen is sourced from PubChem (CID 159390577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).