[3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane

C22H19BO — CID 91027604

IUPAC[3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane
SMILESCOCC#Cc1cccc(B(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H19BO/c1-24-17-9-11-19-10-8-16-22(18-19)23(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-8,10,12-16,18H,17H2,1H3
InChIKeyLVAMVEGDJLUAAA-UHFFFAOYSA-N
MW310.21 g/mol
LogP2.20
Rot. Bonds4

About [3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane

[3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane (PubChem CID 91027604) has the molecular formula C22H19BO and a molecular weight of 310.21 g/mol. Its IUPAC name is [3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane.

Molecular Properties

Compound Name[3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane
PubChem CID91027604
Molecular FormulaC22H19BO
Molecular Weight310.21 g/mol
Exact Mass310.15
IUPAC Name[3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane
SMILESCOCC#Cc1cccc(B(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H19BO/c1-24-17-9-11-19-10-8-16-22(18-19)23(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-8,10,12-16,18H,17H2,1H3
InChIKeyLVAMVEGDJLUAAA-UHFFFAOYSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyprop-1-ynyl)aniline
CID 71445987
1-(3-methoxyprop-1-ynyl)-4-methylbenzene
CID 15241990
4-methoxybut-2-ynoxybenzene
CID 130831376
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
(3-methylphenyl)-diphenylborane
CID 145125944
3-phenylprop-2-ynyl methylsulfanylformate
CID 121220624
sodium triphenylborane
CID 14535009
1-ethyl-2-(3-methoxyprop-1-ynyl)benzene
CID 91875161
3-(2-methylpropoxy)prop-1-ynylbenzene
CID 130395196
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207
5-(3-methoxyprop-1-ynyl)pyrimidine
CID 122241960
3-methoxyprop-1-ynyl(triphenyl)stannane
CID 11304672

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane?
The IUPAC name of [3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane (CID 91027604) is [3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane.
What is the SMILES notation for [3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane?
The canonical SMILES for [3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane is COCC#Cc1cccc(B(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane?
The InChIKey is LVAMVEGDJLUAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BO/c1-24-17-9-11-19-10-8-16-22(18-19)23(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-8,10,12-16,18H,17H2,1H3.
What are the key properties of [3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane?
[3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane has a molecular weight of 310.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane is sourced from PubChem (CID 91027604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).