ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate

C22H25BO6 — CID 162221319

IUPACethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1OCC1CCCC1
InChIInChI=1S/C22H25BO6/c1-2-26-22(24)19-9-7-18(12-21(19)27-13-15-5-3-4-6-15)29-17-8-10-20-16(11-17)14-28-23(20)25/h7-12,15,25H,2-6,13-14H2,1H3
InChIKeyOIXADQZMNUKMIO-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.44
Rot. Bonds7

About ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate

ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate (PubChem CID 162221319) has the molecular formula C22H25BO6 and a molecular weight of 396.25 g/mol. Its IUPAC name is ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate.

Molecular Properties

Compound Nameethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
PubChem CID162221319
Molecular FormulaC22H25BO6
Molecular Weight396.25 g/mol
Exact Mass396.17
IUPAC Nameethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1OCC1CCCC1
InChIInChI=1S/C22H25BO6/c1-2-26-22(24)19-9-7-18(12-21(19)27-13-15-5-3-4-6-15)29-17-8-10-20-16(11-17)14-28-23(20)25/h7-12,15,25H,2-6,13-14H2,1H3
InChIKeyOIXADQZMNUKMIO-UHFFFAOYSA-N
XLogP3.44
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate?
The IUPAC name of ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate (CID 162221319) is ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate.
What is the SMILES notation for ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate?
The canonical SMILES for ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate is CCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1OCC1CCCC1.
What is the InChIKey of ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate?
The InChIKey is OIXADQZMNUKMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BO6/c1-2-26-22(24)19-9-7-18(12-21(19)27-13-15-5-3-4-6-15)29-17-8-10-20-16(11-17)14-28-23(20)25/h7-12,15,25H,2-6,13-14H2,1H3.
What are the key properties of ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate?
ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate has a molecular weight of 396.25 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate is sourced from PubChem (CID 162221319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).