[3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid

C18H18BNO5 — CID 142731462

IUPAC[3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid
SMILESCc1cc(=O)oc2ccc(OCCNc3cccc(B(O)O)c3)cc12
InChIInChI=1S/C18H18BNO5/c1-12-9-18(21)25-17-6-5-15(11-16(12)17)24-8-7-20-14-4-2-3-13(10-14)19(22)23/h2-6,9-11,20,22-23H,7-8H2,1H3
InChIKeyAVJIIVKLTKVYGL-UHFFFAOYSA-N
MW339.16 g/mol
LogP1.27
Rot. Bonds6

About [3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid

[3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid (PubChem CID 142731462) has the molecular formula C18H18BNO5 and a molecular weight of 339.16 g/mol. Its IUPAC name is [3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid
PubChem CID142731462
Molecular FormulaC18H18BNO5
Molecular Weight339.16 g/mol
Exact Mass339.13
IUPAC Name[3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid
SMILESCc1cc(=O)oc2ccc(OCCNc3cccc(B(O)O)c3)cc12
InChIInChI=1S/C18H18BNO5/c1-12-9-18(21)25-17-6-5-15(11-16(12)17)24-8-7-20-14-4-2-3-13(10-14)19(22)23/h2-6,9-11,20,22-23H,7-8H2,1H3
InChIKeyAVJIIVKLTKVYGL-UHFFFAOYSA-N
XLogP1.27
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 91726871
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CID 3818631
N-(3-chlorophenyl)-2-(4-methyl-2-oxochromen-6-yl)oxyacetamide
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N-(3-ethylphenyl)-2-(4-methyl-2-oxochromen-6-yl)oxyacetamide
CID 906216
N-[2-(3,4-dimethylphenoxy)ethyl]-3-fluoroaniline
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4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one
CID 166441109
ethyl 4-[[2-(4-methyl-2-oxochromen-6-yl)oxyacetyl]amino]benzoate
CID 1329212
8-methyl-4-[(4-methyl-2-oxochromen-6-yl)oxymethyl]-1H-quinolin-2-one
CID 53359497
6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 44578881
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide
CID 51057225
N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline
CID 83140916

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid?
The IUPAC name of [3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid (CID 142731462) is [3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid?
The canonical SMILES for [3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid is Cc1cc(=O)oc2ccc(OCCNc3cccc(B(O)O)c3)cc12.
What is the InChIKey of [3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid?
The InChIKey is AVJIIVKLTKVYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BNO5/c1-12-9-18(21)25-17-6-5-15(11-16(12)17)24-8-7-20-14-4-2-3-13(10-14)19(22)23/h2-6,9-11,20,22-23H,7-8H2,1H3.
What are the key properties of [3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid?
[3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid has a molecular weight of 339.16 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid is sourced from PubChem (CID 142731462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).