CID 91468453

C26H20BF2O4 — CID 91468453

IUPAC—
SMILESFc1ccc(OCc2ccccc2)c(O[B]Oc2cc(F)ccc2OCc2ccccc2)c1
InChIInChI=1S/C26H20BF2O4/c28-21-11-13-23(30-17-19-7-3-1-4-8-19)25(15-21)32-27-33-26-16-22(29)12-14-24(26)31-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKeyISKOEQLVXCKNAO-UHFFFAOYSA-N
MW445.25 g/mol
LogP6.11
Rot. Bonds10

About CID 91468453

CID 91468453 (PubChem CID 91468453) has the molecular formula C26H20BF2O4 and a molecular weight of 445.25 g/mol.

Molecular Properties

Compound NameCID 91468453
PubChem CID91468453
Molecular FormulaC26H20BF2O4
Molecular Weight445.25 g/mol
Exact Mass445.14
IUPAC Name—
SMILESFc1ccc(OCc2ccccc2)c(O[B]Oc2cc(F)ccc2OCc2ccccc2)c1
InChIInChI=1S/C26H20BF2O4/c28-21-11-13-23(30-17-19-7-3-1-4-8-19)25(15-21)32-27-33-26-16-22(29)12-14-24(26)31-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKeyISKOEQLVXCKNAO-UHFFFAOYSA-N
XLogP6.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.25
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-fluoro-4-[(2-methoxyphenoxy)methyl]benzene
CID 957472
1-(5-fluoro-2-phenylmethoxyphenyl)cyclopropan-1-amine
CID 66688931
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
2-but-3-ynyl-4-fluoro-1-phenylmethoxybenzene
CID 134377917
(1R)-2-bromo-1-(4-fluoro-2-phenylmethoxyphenyl)ethanol
CID 138485730
2-[(4-fluorophenyl)methoxy]phenol
CID 43143460
(2S)-5-(4-fluoro-2-phenylmethoxyphenyl)pentan-2-ol
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Frequently Asked Questions

What is the IUPAC name of CID 91468453?
The IUPAC name of CID 91468453 (CID 91468453) is not available.
What is the SMILES notation for CID 91468453?
The canonical SMILES for CID 91468453 is Fc1ccc(OCc2ccccc2)c(O[B]Oc2cc(F)ccc2OCc2ccccc2)c1.
What is the InChIKey of CID 91468453?
The InChIKey is ISKOEQLVXCKNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BF2O4/c28-21-11-13-23(30-17-19-7-3-1-4-8-19)25(15-21)32-27-33-26-16-22(29)12-14-24(26)31-18-20-9-5-2-6-10-20/h1-16H,17-18H2.
What are the key properties of CID 91468453?
CID 91468453 has a molecular weight of 445.25 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91468453 is sourced from PubChem (CID 91468453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).