CID 123801738

C15H13BO2 — CID 123801738

IUPAC—
SMILES[B]Cc1ccc(OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13BO2/c16-10-12-6-8-14(9-7-12)18-11-15(17)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyDLAFRENNHXFCRJ-UHFFFAOYSA-N
MW236.08 g/mol
LogP2.62
Rot. Bonds5

About CID 123801738

CID 123801738 (PubChem CID 123801738) has the molecular formula C15H13BO2 and a molecular weight of 236.08 g/mol.

Molecular Properties

Compound NameCID 123801738
PubChem CID123801738
Molecular FormulaC15H13BO2
Molecular Weight236.08 g/mol
Exact Mass236.10
IUPAC Name—
SMILES[B]Cc1ccc(OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13BO2/c16-10-12-6-8-14(9-7-12)18-11-15(17)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyDLAFRENNHXFCRJ-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 123801738 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

2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
phenol;2-phenoxy-1-phenylethanone
CID 161484281
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
1-(4-phenacyloxyphenyl)-3-phenylurea
CID 172640057
3-[4-[(4-phenacyloxyphenyl)methoxy]phenyl]propanamide
CID 66685338
7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid
CID 139843613
1-(4-bromophenyl)-2-(4-phenylphenoxy)ethanone
CID 4309178
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone
CID 139900449
1-[2-(4-phenacyloxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 141156895
2-phenacyloxy-1-phenylethanone
CID 12781821
2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone
CID 58429918
2-(3-butoxyphenoxy)-1-phenylethanone
CID 15692245

Frequently Asked Questions

What is the IUPAC name of CID 123801738?
The IUPAC name of CID 123801738 (CID 123801738) is not available.
What is the SMILES notation for CID 123801738?
The canonical SMILES for CID 123801738 is [B]Cc1ccc(OCC(=O)c2ccccc2)cc1.
What is the InChIKey of CID 123801738?
The InChIKey is DLAFRENNHXFCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BO2/c16-10-12-6-8-14(9-7-12)18-11-15(17)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of CID 123801738?
CID 123801738 has a molecular weight of 236.08 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123801738 is sourced from PubChem (CID 123801738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).