CID 67186434

C20H22BO4 — CID 67186434

IUPAC—
SMILES[B](Oc1ccccc1OCC1CC1)Oc1ccccc1OCC1CC1
InChIInChI=1S/C20H22BO4/c1-3-7-19(17(5-1)22-13-15-9-10-15)24-21-25-20-8-4-2-6-18(20)23-14-16-11-12-16/h1-8,15-16H,9-14H2
InChIKeyNTWADPBEWJNHTG-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.26
Rot. Bonds10

About CID 67186434

CID 67186434 (PubChem CID 67186434) has the molecular formula C20H22BO4 and a molecular weight of 337.20 g/mol.

Molecular Properties

Compound NameCID 67186434
PubChem CID67186434
Molecular FormulaC20H22BO4
Molecular Weight337.20 g/mol
Exact Mass337.16
IUPAC Name—
SMILES[B](Oc1ccccc1OCC1CC1)Oc1ccccc1OCC1CC1
InChIInChI=1S/C20H22BO4/c1-3-7-19(17(5-1)22-13-15-9-10-15)24-21-25-20-8-4-2-6-18(20)23-14-16-11-12-16/h1-8,15-16H,9-14H2
InChIKeyNTWADPBEWJNHTG-UHFFFAOYSA-N
XLogP4.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67186434?
The IUPAC name of CID 67186434 (CID 67186434) is not available.
What is the SMILES notation for CID 67186434?
The canonical SMILES for CID 67186434 is [B](Oc1ccccc1OCC1CC1)Oc1ccccc1OCC1CC1.
What is the InChIKey of CID 67186434?
The InChIKey is NTWADPBEWJNHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BO4/c1-3-7-19(17(5-1)22-13-15-9-10-15)24-21-25-20-8-4-2-6-18(20)23-14-16-11-12-16/h1-8,15-16H,9-14H2.
What are the key properties of CID 67186434?
CID 67186434 has a molecular weight of 337.20 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67186434 is sourced from PubChem (CID 67186434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).