ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one

C13H20BIO2 — CID 142089481

IUPACethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one
SMILESCC.CC(=O)CB(I)CCc1ccc(O)cc1
InChIInChI=1S/C11H14BIO2.C2H6/c1-9(14)8-12(13)7-6-10-2-4-11(15)5-3-10;1-2/h2-5,15H,6-8H2,1H3;1-2H3
InChIKeyURFHJJCTSCCYFA-UHFFFAOYSA-N
MW346.02 g/mol
LogP3.98
Rot. Bonds5

About ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one

ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one (PubChem CID 142089481) has the molecular formula C13H20BIO2 and a molecular weight of 346.02 g/mol. Its IUPAC name is ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one.

Molecular Properties

Compound Nameethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one
PubChem CID142089481
Molecular FormulaC13H20BIO2
Molecular Weight346.02 g/mol
Exact Mass346.06
IUPAC Nameethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one
SMILESCC.CC(=O)CB(I)CCc1ccc(O)cc1
InChIInChI=1S/C11H14BIO2.C2H6/c1-9(14)8-12(13)7-6-10-2-4-11(15)5-3-10;1-2/h2-5,15H,6-8H2,1H3;1-2H3
InChIKeyURFHJJCTSCCYFA-UHFFFAOYSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.02
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one?
The IUPAC name of ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one (CID 142089481) is ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one.
What is the SMILES notation for ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one?
The canonical SMILES for ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one is CC.CC(=O)CB(I)CCc1ccc(O)cc1.
What is the InChIKey of ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one?
The InChIKey is URFHJJCTSCCYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BIO2.C2H6/c1-9(14)8-12(13)7-6-10-2-4-11(15)5-3-10;1-2/h2-5,15H,6-8H2,1H3;1-2H3.
What are the key properties of ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one?
ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one has a molecular weight of 346.02 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one is sourced from PubChem (CID 142089481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).