2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone

C20H23BO2 — CID 58404299

IUPAC2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone
SMILESCB1CCc2ccc(CC(=O)c3ccc(OC(C)C)cc3)cc21
InChIInChI=1S/C20H23BO2/c1-14(2)23-18-8-6-17(7-9-18)20(22)13-15-4-5-16-10-11-21(3)19(16)12-15/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyYUSNXBISYVYKIN-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.79
Rot. Bonds5

About 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone

2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone (PubChem CID 58404299) has the molecular formula C20H23BO2 and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone
PubChem CID58404299
Molecular FormulaC20H23BO2
Molecular Weight306.21 g/mol
Exact Mass306.18
IUPAC Name2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone
SMILESCB1CCc2ccc(CC(=O)c3ccc(OC(C)C)cc3)cc21
InChIInChI=1S/C20H23BO2/c1-14(2)23-18-8-6-17(7-9-18)20(22)13-15-4-5-16-10-11-21(3)19(16)12-15/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyYUSNXBISYVYKIN-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.79
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-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone
CID 58404267
2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone
CID 158784243
chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 123455522
2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 158448054
N-[(4-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704146
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-propan-2-yloxybenzoate
CID 7210443
4-hydroxy-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 98014339
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
4-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 82341479
3-ethoxy-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 105097425
2-bromo-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 22111343
3-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 81463114

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone (CID 58404299) is 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone is CB1CCc2ccc(CC(=O)c3ccc(OC(C)C)cc3)cc21.
What is the InChIKey of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone?
The InChIKey is YUSNXBISYVYKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BO2/c1-14(2)23-18-8-6-17(7-9-18)20(22)13-15-4-5-16-10-11-21(3)19(16)12-15/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone?
2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone has a molecular weight of 306.21 g/mol, XLogP of 3.79, 5 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-(4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 58404299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).