(4-methylphenoxy)-phenoxycarbonyloxyborinic acid

C14H13BO5 — CID 139843162

IUPAC(4-methylphenoxy)-phenoxycarbonyloxyborinic acid
SMILESCc1ccc(OB(O)OC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C14H13BO5/c1-11-7-9-13(10-8-11)19-15(17)20-14(16)18-12-5-3-2-4-6-12/h2-10,17H,1H3
InChIKeyHBRRDBRRJMSXSB-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.57
Rot. Bonds4

About (4-methylphenoxy)-phenoxycarbonyloxyborinic acid

(4-methylphenoxy)-phenoxycarbonyloxyborinic acid (PubChem CID 139843162) has the molecular formula C14H13BO5 and a molecular weight of 272.07 g/mol. Its IUPAC name is (4-methylphenoxy)-phenoxycarbonyloxyborinic acid.

Molecular Properties

Compound Name(4-methylphenoxy)-phenoxycarbonyloxyborinic acid
PubChem CID139843162
Molecular FormulaC14H13BO5
Molecular Weight272.07 g/mol
Exact Mass272.09
IUPAC Name(4-methylphenoxy)-phenoxycarbonyloxyborinic acid
SMILESCc1ccc(OB(O)OC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C14H13BO5/c1-11-7-9-13(10-8-11)19-15(17)20-14(16)18-12-5-3-2-4-6-12/h2-10,17H,1H3
InChIKeyHBRRDBRRJMSXSB-UHFFFAOYSA-N
XLogP2.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
bis(4-methylphenyl) carbonate;ethane
CID 145416039
methyl (4-phenoxyphenyl) carbonate
CID 19704468
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
hydroxy (4-methylphenyl) carbonate
CID 142152558
benzyl (4-methylphenyl) carbonate
CID 118690287
[(4-methylphenyl)-phenylmethyl] phenyl carbonate
CID 23655369
(4-methylphenyl) hydrogen carbonate
CID 19016637
4-(4-hydroxyphenyl)phenol;methyl [4-(4-methylphenyl)phenyl] carbonate
CID 161066269
azane;diphenoxyborinic acid
CID 172846440
2-(4-methylphenoxy)-2-phenoxyacetic acid
CID 151278222

Frequently Asked Questions

What is the IUPAC name of (4-methylphenoxy)-phenoxycarbonyloxyborinic acid?
The IUPAC name of (4-methylphenoxy)-phenoxycarbonyloxyborinic acid (CID 139843162) is (4-methylphenoxy)-phenoxycarbonyloxyborinic acid.
What is the SMILES notation for (4-methylphenoxy)-phenoxycarbonyloxyborinic acid?
The canonical SMILES for (4-methylphenoxy)-phenoxycarbonyloxyborinic acid is Cc1ccc(OB(O)OC(=O)Oc2ccccc2)cc1.
What is the InChIKey of (4-methylphenoxy)-phenoxycarbonyloxyborinic acid?
The InChIKey is HBRRDBRRJMSXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO5/c1-11-7-9-13(10-8-11)19-15(17)20-14(16)18-12-5-3-2-4-6-12/h2-10,17H,1H3.
What are the key properties of (4-methylphenoxy)-phenoxycarbonyloxyborinic acid?
(4-methylphenoxy)-phenoxycarbonyloxyborinic acid has a molecular weight of 272.07 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenoxy)-phenoxycarbonyloxyborinic acid is sourced from PubChem (CID 139843162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).