ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile

C21H28BNO — CID 176955271

IUPACethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile
SMILESCC.CC.N#CB1CC(c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C17H16BNO.2C2H6/c19-13-18-10-16(11-18)15-6-8-17(9-7-15)20-12-14-4-2-1-3-5-14;2*1-2/h1-9,16H,10-12H2;2*1-2H3
InChIKeyUTNPLSADCNBTIY-UHFFFAOYSA-N
MW321.27 g/mol
LogP5.97
Rot. Bonds4

About ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile

ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile (PubChem CID 176955271) has the molecular formula C21H28BNO and a molecular weight of 321.27 g/mol. Its IUPAC name is ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile.

Molecular Properties

Compound Nameethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile
PubChem CID176955271
Molecular FormulaC21H28BNO
Molecular Weight321.27 g/mol
Exact Mass321.23
IUPAC Nameethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile
SMILESCC.CC.N#CB1CC(c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C17H16BNO.2C2H6/c19-13-18-10-16(11-18)15-6-8-17(9-7-15)20-12-14-4-2-1-3-5-14;2*1-2/h1-9,16H,10-12H2;2*1-2H3
InChIKeyUTNPLSADCNBTIY-UHFFFAOYSA-N
XLogP5.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.27
LogP ≤ 55.97
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

4-(4-phenylmethoxyphenyl)cyclohexan-1-ol
CID 19602799
2,2,6,6-tetramethyl-4-(4-phenylmethoxyphenyl)piperidine
CID 21421702
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
cis-(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 51888240
1-[(1S,2R)-2-bromocyclopropyl]-4-phenylmethoxybenzene
CID 130539986
1-(3-bromocyclobutyl)oxy-4-phenylmethoxybenzene
CID 66346512
1-[(1S)-2,2-dichlorocyclopropyl]-4-phenylmethoxybenzene
CID 125154534
1-phenylmethoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 58660419
2-phenyl-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]acetonitrile
CID 126740807
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
5-phenylmethoxypyridine-2-carbonitrile
CID 15574701
benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate
CID 18655707

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile?
The IUPAC name of ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile (CID 176955271) is ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile.
What is the SMILES notation for ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile?
The canonical SMILES for ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile is CC.CC.N#CB1CC(c2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile?
The InChIKey is UTNPLSADCNBTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BNO.2C2H6/c19-13-18-10-16(11-18)15-6-8-17(9-7-15)20-12-14-4-2-1-3-5-14;2*1-2/h1-9,16H,10-12H2;2*1-2H3.
What are the key properties of ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile?
ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile has a molecular weight of 321.27 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-phenylmethoxyphenyl)boretane-1-carbonitrile is sourced from PubChem (CID 176955271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).