CID 174105043

C22H29BO2 — CID 174105043

IUPAC—
SMILES[B]c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C22H29BO2/c1-21(2,3)15-12-17(16-10-8-9-11-19(16)23)20(25-14-24-7)18(13-15)22(4,5)6/h8-13H,14H2,1-7H3
InChIKeyAQKBSZLWSSTREQ-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.73
Rot. Bonds4

About CID 174105043

CID 174105043 (PubChem CID 174105043) has the molecular formula C22H29BO2 and a molecular weight of 336.28 g/mol.

Molecular Properties

Compound NameCID 174105043
PubChem CID174105043
Molecular FormulaC22H29BO2
Molecular Weight336.28 g/mol
Exact Mass336.23
IUPAC Name—
SMILES[B]c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C22H29BO2/c1-21(2,3)15-12-17(16-10-8-9-11-19(16)23)20(25-14-24-7)18(13-15)22(4,5)6/h8-13H,14H2,1-7H3
InChIKeyAQKBSZLWSSTREQ-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174105043?
The IUPAC name of CID 174105043 (CID 174105043) is not available.
What is the SMILES notation for CID 174105043?
The canonical SMILES for CID 174105043 is [B]c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC.
What is the InChIKey of CID 174105043?
The InChIKey is AQKBSZLWSSTREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BO2/c1-21(2,3)15-12-17(16-10-8-9-11-19(16)23)20(25-14-24-7)18(13-15)22(4,5)6/h8-13H,14H2,1-7H3.
What are the key properties of CID 174105043?
CID 174105043 has a molecular weight of 336.28 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174105043 is sourced from PubChem (CID 174105043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).