CID 57299008

C20H22BO6 — CID 57299008

IUPAC—
SMILESCCC(=O)COc1ccc(O[B]Oc2ccc(OCC(=O)CC)cc2)cc1
InChIInChI=1S/C20H22BO6/c1-3-15(22)13-24-17-5-9-19(10-6-17)26-21-27-20-11-7-18(8-12-20)25-14-16(23)4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyDMBLWTNIRCQEMO-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.39
Rot. Bonds12

About CID 57299008

CID 57299008 (PubChem CID 57299008) has the molecular formula C20H22BO6 and a molecular weight of 369.20 g/mol.

Molecular Properties

Compound NameCID 57299008
PubChem CID57299008
Molecular FormulaC20H22BO6
Molecular Weight369.20 g/mol
Exact Mass369.15
IUPAC Name—
SMILESCCC(=O)COc1ccc(O[B]Oc2ccc(OCC(=O)CC)cc2)cc1
InChIInChI=1S/C20H22BO6/c1-3-15(22)13-24-17-5-9-19(10-6-17)26-21-27-20-11-7-18(8-12-20)25-14-16(23)4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyDMBLWTNIRCQEMO-UHFFFAOYSA-N
XLogP3.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylphenoxy)butan-2-one
CID 62041258
1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one
CID 169189487
1-(2,3-dihydro-1H-inden-5-yloxy)butan-2-one
CID 62038923
1-(3-methylphenoxy)butan-2-one
CID 19100291
6-(2-oxobutoxy)chromen-2-one
CID 90326922
1-(4-propanoylphenoxy)pentan-2-one
CID 62043613
1-(3,5-ditert-butylphenoxy)butan-2-one
CID 63567284
1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
CID 62040002
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
1-(4-propylphenoxy)pentan-2-one
CID 62549961
1,8-bis(4-methylphenoxy)octane-2,7-dione
CID 139326266
1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
CID 43411658

Frequently Asked Questions

What is the IUPAC name of CID 57299008?
The IUPAC name of CID 57299008 (CID 57299008) is not available.
What is the SMILES notation for CID 57299008?
The canonical SMILES for CID 57299008 is CCC(=O)COc1ccc(O[B]Oc2ccc(OCC(=O)CC)cc2)cc1.
What is the InChIKey of CID 57299008?
The InChIKey is DMBLWTNIRCQEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BO6/c1-3-15(22)13-24-17-5-9-19(10-6-17)26-21-27-20-11-7-18(8-12-20)25-14-16(23)4-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of CID 57299008?
CID 57299008 has a molecular weight of 369.20 g/mol, XLogP of 3.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57299008 is sourced from PubChem (CID 57299008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).