[4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid

C13H12BClO4 — CID 66601935

IUPAC[4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1Oc1cccc(Cl)c1
InChIInChI=1S/C13H12BClO4/c1-18-13-7-9(14(16)17)5-6-12(13)19-11-4-2-3-10(15)8-11/h2-8,16-17H,1H3
InChIKeyXTPBSFUKOFMGLE-UHFFFAOYSA-N
MW278.50 g/mol
LogP1.82
Rot. Bonds4

About [4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid

[4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid (PubChem CID 66601935) has the molecular formula C13H12BClO4 and a molecular weight of 278.50 g/mol. Its IUPAC name is [4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid
PubChem CID66601935
Molecular FormulaC13H12BClO4
Molecular Weight278.50 g/mol
Exact Mass278.05
IUPAC Name[4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1Oc1cccc(Cl)c1
InChIInChI=1S/C13H12BClO4/c1-18-13-7-9(14(16)17)5-6-12(13)19-11-4-2-3-10(15)8-11/h2-8,16-17H,1H3
InChIKeyXTPBSFUKOFMGLE-UHFFFAOYSA-N
XLogP1.82
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.50
LogP ≤ 51.82
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

[3-(3-chlorophenoxy)phenyl]boronic acid
CID 163253662
4-(3-chlorophenoxy)-3-methoxybenzaldehyde
CID 141471481
[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid
CID 156686350
(3-chloro-4-phenoxyphenyl)boronic acid
CID 131676875
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
(3-methoxyphenyl)boronic acid
CID 2734370
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
1,2,3-trichloro-4-(3-chlorophenoxy)benzene
CID 23274712
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194
1,2,4-trichloro-5-(3-chlorophenoxy)benzene
CID 23274709
[4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid
CID 63217158
[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid
CID 62647041

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid?
The IUPAC name of [4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid (CID 66601935) is [4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid.
What is the SMILES notation for [4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid?
The canonical SMILES for [4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid is COc1cc(B(O)O)ccc1Oc1cccc(Cl)c1.
What is the InChIKey of [4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid?
The InChIKey is XTPBSFUKOFMGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BClO4/c1-18-13-7-9(14(16)17)5-6-12(13)19-11-4-2-3-10(15)8-11/h2-8,16-17H,1H3.
What are the key properties of [4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid?
[4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid has a molecular weight of 278.50 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid is sourced from PubChem (CID 66601935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).