CID 70951832

C22H22BO2 — CID 70951832

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C22H22BO2/c1-21(2,24)22(3,4)25-23-19-13-12-17-15-9-6-5-8-14(15)16-10-7-11-18(19)20(16)17/h5-13,24H,1-4H3
InChIKeyKDCSOYSEABNZJE-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.30
Rot. Bonds4

About CID 70951832

CID 70951832 (PubChem CID 70951832) has the molecular formula C22H22BO2 and a molecular weight of 329.23 g/mol.

Molecular Properties

Compound NameCID 70951832
PubChem CID70951832
Molecular FormulaC22H22BO2
Molecular Weight329.23 g/mol
Exact Mass329.17
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C22H22BO2/c1-21(2,24)22(3,4)25-23-19-13-12-17-15-9-6-5-8-14(15)16-10-7-11-18(19)20(16)17/h5-13,24H,1-4H3
InChIKeyKDCSOYSEABNZJE-UHFFFAOYSA-N
XLogP4.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 70951832 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 163684474
CID 163684474
CID 174073074
CID 174073074
CID 145356574
CID 145356574
CID 174029780
CID 174029780
CID 174363116
CID 174363116
CID 174074982
CID 174074982
CID 174071263
CID 174071263
CID 174075026
CID 174075026
CID 153333104
CID 153333104
CID 153369068
CID 153369068
CID 147993953
CID 147993953
CID 174088623
CID 174088623

Frequently Asked Questions

What is the IUPAC name of CID 70951832?
The IUPAC name of CID 70951832 (CID 70951832) is not available.
What is the SMILES notation for CID 70951832?
The canonical SMILES for CID 70951832 is CC(C)(O)C(C)(C)O[B]c1ccc2c3c(cccc13)-c1ccccc1-2.
What is the InChIKey of CID 70951832?
The InChIKey is KDCSOYSEABNZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BO2/c1-21(2,24)22(3,4)25-23-19-13-12-17-15-9-6-5-8-14(15)16-10-7-11-18(19)20(16)17/h5-13,24H,1-4H3.
What are the key properties of CID 70951832?
CID 70951832 has a molecular weight of 329.23 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70951832 is sourced from PubChem (CID 70951832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).