3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole

C19H22B2O5 — CID 123892176

IUPAC3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole
SMILESCOCCC(OB1OCc2ccccc21)C1OB(OC)c2ccccc21
InChIInChI=1S/C19H22B2O5/c1-22-12-11-18(25-21-16-9-5-3-7-14(16)13-24-21)19-15-8-4-6-10-17(15)20(23-2)26-19/h3-10,18-19H,11-13H2,1-2H3
InChIKeyOIKVMYRBINMPEO-UHFFFAOYSA-N
MW352.00 g/mol
LogP1.45
Rot. Bonds7

About 3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole

3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole (PubChem CID 123892176) has the molecular formula C19H22B2O5 and a molecular weight of 352.00 g/mol. Its IUPAC name is 3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole
PubChem CID123892176
Molecular FormulaC19H22B2O5
Molecular Weight352.00 g/mol
Exact Mass352.17
IUPAC Name3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole
SMILESCOCCC(OB1OCc2ccccc21)C1OB(OC)c2ccccc21
InChIInChI=1S/C19H22B2O5/c1-22-12-11-18(25-21-16-9-5-3-7-14(16)13-24-21)19-15-8-4-6-10-17(15)20(23-2)26-19/h3-10,18-19H,11-13H2,1-2H3
InChIKeyOIKVMYRBINMPEO-UHFFFAOYSA-N
XLogP1.45
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.00
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine
CID 89495645
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane
CID 177411629
N-(4-methoxybutan-2-yl)-9,10-dihydroanthracen-9-amine
CID 64605041
ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
N-(1-methoxybutan-2-yl)-2,2-dimethyl-1,3-dihydroinden-1-amine
CID 82814694
methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate
CID 68597111
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
CID 156822850
4-(3-methoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 104505044
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061393
N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine
CID 107150350
N-(2-methoxyethyl)-N-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-4-amine
CID 63939949
N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149303

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole?
The IUPAC name of 3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole (CID 123892176) is 3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole?
The canonical SMILES for 3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole is COCCC(OB1OCc2ccccc21)C1OB(OC)c2ccccc21.
What is the InChIKey of 3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole?
The InChIKey is OIKVMYRBINMPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22B2O5/c1-22-12-11-18(25-21-16-9-5-3-7-14(16)13-24-21)19-15-8-4-6-10-17(15)20(23-2)26-19/h3-10,18-19H,11-13H2,1-2H3.
What are the key properties of 3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole?
3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole has a molecular weight of 352.00 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 123892176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).