[5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid

C14H13BClNO5 — CID 131745601

IUPAC[5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid
SMILESCOC(=O)c1cc(B(O)O)c(OCc2cccc(Cl)c2)cn1
InChIInChI=1S/C14H13BClNO5/c1-21-14(18)12-6-11(15(19)20)13(7-17-12)22-8-9-3-2-4-10(16)5-9/h2-7,19-20H,8H2,1H3
InChIKeySOZYPGIALYOYRA-UHFFFAOYSA-N
MW321.53 g/mol
LogP0.78
Rot. Bonds5

About [5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid

[5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid (PubChem CID 131745601) has the molecular formula C14H13BClNO5 and a molecular weight of 321.53 g/mol. Its IUPAC name is [5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid
PubChem CID131745601
Molecular FormulaC14H13BClNO5
Molecular Weight321.53 g/mol
Exact Mass321.06
IUPAC Name[5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid
SMILESCOC(=O)c1cc(B(O)O)c(OCc2cccc(Cl)c2)cn1
InChIInChI=1S/C14H13BClNO5/c1-21-14(18)12-6-11(15(19)20)13(7-17-12)22-8-9-3-2-4-10(16)5-9/h2-7,19-20H,8H2,1H3
InChIKeySOZYPGIALYOYRA-UHFFFAOYSA-N
XLogP0.78
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 53112962
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[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen
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methyl (2S)-2-amino-2-[2-[(3-chlorophenyl)methoxy]phenyl]acetate
CID 125466806
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methyl 5-(2-amino-1,3-thiazol-4-yl)-2-[(3-chlorophenyl)methoxy]benzoate
CID 97035977
2-[(3-chlorophenyl)methoxy]phenol
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methyl 2-amino-5-[(3-chlorophenyl)methoxy]-3-methylbenzoate
CID 63552597
methyl 6-[(3-chlorophenyl)methyl-methylamino]pyrazine-2-carboxylate
CID 66458224
1-[2-[(3-chlorophenyl)methoxy]-4-methylphenyl]ethanone
CID 60701262
2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
CID 70182156

Frequently Asked Questions

What is the IUPAC name of [5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid?
The IUPAC name of [5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid (CID 131745601) is [5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid.
What is the SMILES notation for [5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid?
The canonical SMILES for [5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid is COC(=O)c1cc(B(O)O)c(OCc2cccc(Cl)c2)cn1.
What is the InChIKey of [5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid?
The InChIKey is SOZYPGIALYOYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BClNO5/c1-21-14(18)12-6-11(15(19)20)13(7-17-12)22-8-9-3-2-4-10(16)5-9/h2-7,19-20H,8H2,1H3.
What are the key properties of [5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid?
[5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid has a molecular weight of 321.53 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chlorophenyl)methoxy]-2-methoxycarbonyl-4-pyridinyl]boronic acid is sourced from PubChem (CID 131745601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).