[3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid

C19H22BNO5 — CID 166428746

IUPAC[3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid
SMILESCC(C)(C)c1ccccc1NC(=O)COc1cccc(B(O)O)c1C=O
InChIInChI=1S/C19H22BNO5/c1-19(2,3)14-7-4-5-9-16(14)21-18(23)12-26-17-10-6-8-15(20(24)25)13(17)11-22/h4-11,24-25H,12H2,1-3H3,(H,21,23)
InChIKeyTVMFMDDNQROQHE-UHFFFAOYSA-N
MW355.20 g/mol
LogP1.49
Rot. Bonds6

About [3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid

[3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid (PubChem CID 166428746) has the molecular formula C19H22BNO5 and a molecular weight of 355.20 g/mol. Its IUPAC name is [3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid
PubChem CID166428746
Molecular FormulaC19H22BNO5
Molecular Weight355.20 g/mol
Exact Mass355.16
IUPAC Name[3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid
SMILESCC(C)(C)c1ccccc1NC(=O)COc1cccc(B(O)O)c1C=O
InChIInChI=1S/C19H22BNO5/c1-19(2,3)14-7-4-5-9-16(14)21-18(23)12-26-17-10-6-8-15(20(24)25)13(17)11-22/h4-11,24-25H,12H2,1-3H3,(H,21,23)
InChIKeyTVMFMDDNQROQHE-UHFFFAOYSA-N
XLogP1.49
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 51.49
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'}

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Related Compounds

2-(2-bromophenoxy)-N-(2-tert-butylphenyl)acetamide
CID 31277256
N-(2-tert-butylphenyl)-2-quinolin-8-yloxyacetamide
CID 31050049
N-(2-tert-butylphenyl)-2-(4-fluorophenoxy)acetamide
CID 40597489
2-(2-tert-butylphenoxy)-N-(2-iodophenyl)acetamide
CID 36678366
2-(2-tert-butylphenoxy)-N-(2-prop-2-enoxyphenyl)acetamide
CID 17098053
[2-formyl-3-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethoxy]phenyl]boronic acid
CID 166428798
N-(2-tert-butylphenyl)-2-(4-chlorophenoxy)acetamide
CID 2632006
2-(1-formylnaphthalen-2-yl)oxy-N-naphthalen-1-ylacetamide
CID 7763473
N-(2-tert-butylphenyl)-2-(3-ethylphenoxy)acetamide
CID 7920123
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701075
[3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid
CID 166428787
2-[[2-(2-tert-butylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17050635

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid?
The IUPAC name of [3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid (CID 166428746) is [3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid.
What is the SMILES notation for [3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid?
The canonical SMILES for [3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid is CC(C)(C)c1ccccc1NC(=O)COc1cccc(B(O)O)c1C=O.
What is the InChIKey of [3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid?
The InChIKey is TVMFMDDNQROQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BNO5/c1-19(2,3)14-7-4-5-9-16(14)21-18(23)12-26-17-10-6-8-15(20(24)25)13(17)11-22/h4-11,24-25H,12H2,1-3H3,(H,21,23).
What are the key properties of [3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid?
[3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid has a molecular weight of 355.20 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid is sourced from PubChem (CID 166428746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).