CID 57238609

C26H22BO4 — CID 57238609

IUPAC—
SMILES[B](Oc1cccc(OCc2ccccc2)c1)Oc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H22BO4/c1-3-9-21(10-4-1)19-28-23-13-7-15-25(17-23)30-27-31-26-16-8-14-24(18-26)29-20-22-11-5-2-6-12-22/h1-18H,19-20H2
InChIKeyLIOFCIYTQTVSQM-UHFFFAOYSA-N
MW409.27 g/mol
LogP5.84
Rot. Bonds10

About CID 57238609

CID 57238609 (PubChem CID 57238609) has the molecular formula C26H22BO4 and a molecular weight of 409.27 g/mol.

Molecular Properties

Compound NameCID 57238609
PubChem CID57238609
Molecular FormulaC26H22BO4
Molecular Weight409.27 g/mol
Exact Mass409.16
IUPAC Name—
SMILES[B](Oc1cccc(OCc2ccccc2)c1)Oc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H22BO4/c1-3-9-21(10-4-1)19-28-23-13-7-15-25(17-23)30-27-31-26-16-8-14-24(18-26)29-20-22-11-5-2-6-12-22/h1-18H,19-20H2
InChIKeyLIOFCIYTQTVSQM-UHFFFAOYSA-N
XLogP5.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.27
LogP ≤ 55.84
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-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
CID 57452903
CID 57452903
1-phenylmethoxy-3-propylbenzene
CID 58977798
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367
dihydroxy-(3-phenylmethoxyphenoxy)-sulfanylidene-λ5-phosphane
CID 141165628
bromozinc(1+);1-methanidyl-3-phenylmethoxybenzene
CID 176656392
1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781
(E)-4-(3-phenylmethoxyphenyl)but-2-en-1-ol
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(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of CID 57238609?
The IUPAC name of CID 57238609 (CID 57238609) is not available.
What is the SMILES notation for CID 57238609?
The canonical SMILES for CID 57238609 is [B](Oc1cccc(OCc2ccccc2)c1)Oc1cccc(OCc2ccccc2)c1.
What is the InChIKey of CID 57238609?
The InChIKey is LIOFCIYTQTVSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BO4/c1-3-9-21(10-4-1)19-28-23-13-7-15-25(17-23)30-27-31-26-16-8-14-24(18-26)29-20-22-11-5-2-6-12-22/h1-18H,19-20H2.
What are the key properties of CID 57238609?
CID 57238609 has a molecular weight of 409.27 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57238609 is sourced from PubChem (CID 57238609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).