CID 170734664

C19H17BO4 — CID 170734664

IUPAC—
SMILES[B]CCc1ccc(-c2coc3c(OC)c(OC)ccc3c2=O)cc1
InChIInChI=1S/C19H17BO4/c1-22-16-8-7-14-17(21)15(11-24-18(14)19(16)23-2)13-5-3-12(4-6-13)9-10-20/h3-8,11H,9-10H2,1-2H3
InChIKeyQYFXQQYKCLOYBD-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.61
Rot. Bonds5

About CID 170734664

CID 170734664 (PubChem CID 170734664) has the molecular formula C19H17BO4 and a molecular weight of 320.15 g/mol.

Molecular Properties

Compound NameCID 170734664
PubChem CID170734664
Molecular FormulaC19H17BO4
Molecular Weight320.15 g/mol
Exact Mass320.12
IUPAC Name—
SMILES[B]CCc1ccc(-c2coc3c(OC)c(OC)ccc3c2=O)cc1
InChIInChI=1S/C19H17BO4/c1-22-16-8-7-14-17(21)15(11-24-18(14)19(16)23-2)13-5-3-12(4-6-13)9-10-20/h3-8,11H,9-10H2,1-2H3
InChIKeyQYFXQQYKCLOYBD-UHFFFAOYSA-N
XLogP3.61
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 170734664 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 170734664?
The IUPAC name of CID 170734664 (CID 170734664) is not available.
What is the SMILES notation for CID 170734664?
The canonical SMILES for CID 170734664 is [B]CCc1ccc(-c2coc3c(OC)c(OC)ccc3c2=O)cc1.
What is the InChIKey of CID 170734664?
The InChIKey is QYFXQQYKCLOYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BO4/c1-22-16-8-7-14-17(21)15(11-24-18(14)19(16)23-2)13-5-3-12(4-6-13)9-10-20/h3-8,11H,9-10H2,1-2H3.
What are the key properties of CID 170734664?
CID 170734664 has a molecular weight of 320.15 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170734664 is sourced from PubChem (CID 170734664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).