[2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid

C19H22BNO6 — CID 166428798

IUPAC[2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid
SMILESCCCOc1ccc(CNC(=O)COc2cccc(B(O)O)c2C=O)cc1
InChIInChI=1S/C19H22BNO6/c1-2-10-26-15-8-6-14(7-9-15)11-21-19(23)13-27-18-5-3-4-17(20(24)25)16(18)12-22/h3-9,12,24-25H,2,10-11,13H2,1H3,(H,21,23)
InChIKeyQLCSEWORMPLCPK-UHFFFAOYSA-N
MW371.20 g/mol
LogP0.66
Rot. Bonds10

About [2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid

[2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid (PubChem CID 166428798) has the molecular formula C19H22BNO6 and a molecular weight of 371.20 g/mol. Its IUPAC name is [2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid
PubChem CID166428798
Molecular FormulaC19H22BNO6
Molecular Weight371.20 g/mol
Exact Mass371.15
IUPAC Name[2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid
SMILESCCCOc1ccc(CNC(=O)COc2cccc(B(O)O)c2C=O)cc1
InChIInChI=1S/C19H22BNO6/c1-2-10-26-15-8-6-14(7-9-15)11-21-19(23)13-27-18-5-3-4-17(20(24)25)16(18)12-22/h3-9,12,24-25H,2,10-11,13H2,1H3,(H,21,23)
InChIKeyQLCSEWORMPLCPK-UHFFFAOYSA-N
XLogP0.66
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45426481
[3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid
CID 166428787
N-[(4-fluorophenyl)methyl]-2-(1-formylnaphthalen-2-yl)oxyacetamide
CID 7763182
N-benzyl-2-(3-chloro-2-formylphenoxy)acetamide
CID 60792895
[3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid
CID 166428746
2-(2-formylphenoxy)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 60513930
N-[(4-chlorophenyl)methyl]-2-(1-formylnaphthalen-2-yl)oxyacetamide
CID 7763455
2-(2,3-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2711623
N-ethyl-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 43388307
2-(2-ethoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 16544819
N-[(3-fluoro-4-methylphenyl)methyl]-2-(2-propoxyphenoxy)acetamide
CID 24553271
2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-[(4-propoxyphenyl)methyl]acetamide
CID 87005089

Frequently Asked Questions

What is the IUPAC name of [2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid?
The IUPAC name of [2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid (CID 166428798) is [2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid.
What is the SMILES notation for [2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid?
The canonical SMILES for [2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid is CCCOc1ccc(CNC(=O)COc2cccc(B(O)O)c2C=O)cc1.
What is the InChIKey of [2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid?
The InChIKey is QLCSEWORMPLCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BNO6/c1-2-10-26-15-8-6-14(7-9-15)11-21-19(23)13-27-18-5-3-4-17(20(24)25)16(18)12-22/h3-9,12,24-25H,2,10-11,13H2,1H3,(H,21,23).
What are the key properties of [2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid?
[2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid has a molecular weight of 371.20 g/mol, XLogP of 0.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid is sourced from PubChem (CID 166428798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).