[4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid

C20H22BNO5 — CID 166430536

IUPAC[4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
SMILESO=Cc1cc(C(=O)NCc2ccc(OC3CCCC3)cc2)ccc1B(O)O
InChIInChI=1S/C20H22BNO5/c23-13-16-11-15(7-10-19(16)21(25)26)20(24)22-12-14-5-8-18(9-6-14)27-17-3-1-2-4-17/h5-11,13,17,25-26H,1-4,12H2,(H,22,24)
InChIKeyDYVREYGKNIKSJM-UHFFFAOYSA-N
MW367.21 g/mol
LogP1.43
Rot. Bonds7

About [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid

[4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid (PubChem CID 166430536) has the molecular formula C20H22BNO5 and a molecular weight of 367.21 g/mol. Its IUPAC name is [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
PubChem CID166430536
Molecular FormulaC20H22BNO5
Molecular Weight367.21 g/mol
Exact Mass367.16
IUPAC Name[4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
SMILESO=Cc1cc(C(=O)NCc2ccc(OC3CCCC3)cc2)ccc1B(O)O
InChIInChI=1S/C20H22BNO5/c23-13-16-11-15(7-10-19(16)21(25)26)20(24)22-12-14-5-8-18(9-6-14)27-17-3-1-2-4-17/h5-11,13,17,25-26H,1-4,12H2,(H,22,24)
InChIKeyDYVREYGKNIKSJM-UHFFFAOYSA-N
XLogP1.43
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide
CID 60615000
1-acetyl-N-[(4-cyclopentyloxyphenyl)methyl]piperidine-4-carboxamide
CID 110793800
2-amino-N-[(4-cyclopentyloxyphenyl)methyl]acetamide
CID 96676286
4-cyclopentyloxy-N-(2-methoxyethyl)benzamide
CID 34396260
N-[(4-fluorophenyl)methyl]-6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalene-2-carboxamide
CID 69073982
N-[(4-cyclohexyloxyphenyl)methyl]piperidine-4-carboxamide
CID 119312792
4-cyclopentyloxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56518367
3-amino-N-[(4-cyclohexyloxyphenyl)methyl]propanamide
CID 119312788
4-cyclohexyloxy-N-(2-hydroxypropyl)benzamide
CID 110466236
N-[2-(benzylsulfamoyl)ethyl]-4-cyclopentyloxybenzamide
CID 55795806
N-(2-aminoethyl)-4-cyclohexyloxybenzamide
CID 110465257
4-cyclopentyloxy-N-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]benzamide
CID 55934364

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid?
The IUPAC name of [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid (CID 166430536) is [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid.
What is the SMILES notation for [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid?
The canonical SMILES for [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid is O=Cc1cc(C(=O)NCc2ccc(OC3CCCC3)cc2)ccc1B(O)O.
What is the InChIKey of [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid?
The InChIKey is DYVREYGKNIKSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BNO5/c23-13-16-11-15(7-10-19(16)21(25)26)20(24)22-12-14-5-8-18(9-6-14)27-17-3-1-2-4-17/h5-11,13,17,25-26H,1-4,12H2,(H,22,24).
What are the key properties of [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid?
[4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid has a molecular weight of 367.21 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid is sourced from PubChem (CID 166430536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).