CID 57453999

C14H14BO4 — CID 57453999

IUPAC—
SMILESOc1cccc(CO[B]OCc2cccc(O)c2)c1
InChIInChI=1S/C14H14BO4/c16-13-5-1-3-11(7-13)9-18-15-19-10-12-4-2-6-14(17)8-12/h1-8,16-17H,9-10H2
InChIKeySYBOQOPFDMNWFF-UHFFFAOYSA-N
MW257.07 g/mol
LogP2.37
Rot. Bonds6

About CID 57453999

CID 57453999 (PubChem CID 57453999) has the molecular formula C14H14BO4 and a molecular weight of 257.07 g/mol.

Molecular Properties

Compound NameCID 57453999
PubChem CID57453999
Molecular FormulaC14H14BO4
Molecular Weight257.07 g/mol
Exact Mass257.10
IUPAC Name—
SMILESOc1cccc(CO[B]OCc2cccc(O)c2)c1
InChIInChI=1S/C14H14BO4/c16-13-5-1-3-11(7-13)9-18-15-19-10-12-4-2-6-14(17)8-12/h1-8,16-17H,9-10H2
InChIKeySYBOQOPFDMNWFF-UHFFFAOYSA-N
XLogP2.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(3-hydroxyphenyl)ethoxy]ethyl]phenol
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3-[12-(3-hydroxyphenyl)dodecyl]phenol
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2-(3-hydroxyphenyl)ethylboronic acid
CID 55255673
3-(2-aminooxyethyl)phenol
CID 83479668
3-(2-hydroxyprop-2-enyl)phenol
CID 89392909
3-[(4-ethylphenoxy)methyl]phenol
CID 70330427
3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol
CID 14940556
3-[2-[4-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]phenyl]ethyl]phenol
CID 172870683
2-(3-hydroxyphenyl)ethanethial
CID 54574917
3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]phenol
CID 22070428
(3-hydroxyphenyl)methyl-methylazanium
CID 42282016
(2R)-2-[(3-hydroxyphenyl)methoxy]propanoic acid
CID 104875246

Frequently Asked Questions

What is the IUPAC name of CID 57453999?
The IUPAC name of CID 57453999 (CID 57453999) is not available.
What is the SMILES notation for CID 57453999?
The canonical SMILES for CID 57453999 is Oc1cccc(CO[B]OCc2cccc(O)c2)c1.
What is the InChIKey of CID 57453999?
The InChIKey is SYBOQOPFDMNWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BO4/c16-13-5-1-3-11(7-13)9-18-15-19-10-12-4-2-6-14(17)8-12/h1-8,16-17H,9-10H2.
What are the key properties of CID 57453999?
CID 57453999 has a molecular weight of 257.07 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57453999 is sourced from PubChem (CID 57453999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).