2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone

C16H17BO2 — CID 58404267

IUPAC2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone
SMILESCB1CCc2ccc(CC(=O)c3occc3C)cc21
InChIInChI=1S/C16H17BO2/c1-11-6-8-19-16(11)15(18)10-12-3-4-13-5-7-17(2)14(13)9-12/h3-4,6,8-9H,5,7,10H2,1-2H3
InChIKeySFMBPWLZVTZLGO-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.90
Rot. Bonds3

About 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone

2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone (PubChem CID 58404267) has the molecular formula C16H17BO2 and a molecular weight of 252.12 g/mol. Its IUPAC name is 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone.

Molecular Properties

Compound Name2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone
PubChem CID58404267
Molecular FormulaC16H17BO2
Molecular Weight252.12 g/mol
Exact Mass252.13
IUPAC Name2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone
SMILESCB1CCc2ccc(CC(=O)c3occc3C)cc21
InChIInChI=1S/C16H17BO2/c1-11-6-8-19-16(11)15(18)10-12-3-4-13-5-7-17(2)14(13)9-12/h3-4,6,8-9H,5,7,10H2,1-2H3
InChIKeySFMBPWLZVTZLGO-UHFFFAOYSA-N
XLogP2.90
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenyl)-1-(3-methylfuran-2-yl)ethanone
CID 104799512
2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone
CID 58404299
2-(4-iodophenyl)-1-(3-methylfuran-2-yl)ethanone
CID 104799652
chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 123455522
2-(3-methoxyphenyl)-1-(3-methylfuran-2-yl)ethanone
CID 61079154
1-(3-methylfuran-2-yl)-2-thiophen-3-ylethanone
CID 61054256
1-(3-bromofuran-2-yl)-2-(3,4-dimethylphenyl)ethanone
CID 63943802
2-(5-fluoro-2-methylphenyl)-1-(3-methylfuran-2-yl)ethanone
CID 105373368
2-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylfuran-3-yl)ethanone
CID 113453266
1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
CID 158338539
2-amino-3,6-dimethyl-6-[3-[2-(3-methylfuran-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one
CID 58449047
3-(4-methoxyphenyl)-1-(3-methylfuran-2-yl)propan-1-one
CID 104799534

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone?
The IUPAC name of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone (CID 58404267) is 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone.
What is the SMILES notation for 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone?
The canonical SMILES for 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone is CB1CCc2ccc(CC(=O)c3occc3C)cc21.
What is the InChIKey of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone?
The InChIKey is SFMBPWLZVTZLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO2/c1-11-6-8-19-16(11)15(18)10-12-3-4-13-5-7-17(2)14(13)9-12/h3-4,6,8-9H,5,7,10H2,1-2H3.
What are the key properties of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone?
2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone has a molecular weight of 252.12 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone is sourced from PubChem (CID 58404267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).