CID 174111070

C20H19BO2 — CID 174111070

IUPAC—
SMILES[B]Oc1cc(C)c(-c2c(-c3c(C)cc(C)cc3C)c2=O)c(C)c1
InChIInChI=1S/C20H19BO2/c1-10-6-11(2)16(12(3)7-10)18-19(20(18)22)17-13(4)8-15(23-21)9-14(17)5/h6-9H,1-5H3
InChIKeyOQJPERVEEKUCNT-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.26
Rot. Bonds3

About CID 174111070

CID 174111070 (PubChem CID 174111070) has the molecular formula C20H19BO2 and a molecular weight of 302.18 g/mol.

Molecular Properties

Compound NameCID 174111070
PubChem CID174111070
Molecular FormulaC20H19BO2
Molecular Weight302.18 g/mol
Exact Mass302.15
IUPAC Name—
SMILES[B]Oc1cc(C)c(-c2c(-c3c(C)cc(C)cc3C)c2=O)c(C)c1
InChIInChI=1S/C20H19BO2/c1-10-6-11(2)16(12(3)7-10)18-19(20(18)22)17-13(4)8-15(23-21)9-14(17)5/h6-9H,1-5H3
InChIKeyOQJPERVEEKUCNT-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 174111070 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 174111070?
The IUPAC name of CID 174111070 (CID 174111070) is not available.
What is the SMILES notation for CID 174111070?
The canonical SMILES for CID 174111070 is [B]Oc1cc(C)c(-c2c(-c3c(C)cc(C)cc3C)c2=O)c(C)c1.
What is the InChIKey of CID 174111070?
The InChIKey is OQJPERVEEKUCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BO2/c1-10-6-11(2)16(12(3)7-10)18-19(20(18)22)17-13(4)8-15(23-21)9-14(17)5/h6-9H,1-5H3.
What are the key properties of CID 174111070?
CID 174111070 has a molecular weight of 302.18 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174111070 is sourced from PubChem (CID 174111070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).