6-bromo-3,4-diphenylisochromen-1-one

C21H13BrO2 — CID 163212944

IUPAC6-bromo-3,4-diphenylisochromen-1-one
SMILESO=c1oc(-c2ccccc2)c(-c2ccccc2)c2cc(Br)ccc12
InChIInChI=1S/C21H13BrO2/c22-16-11-12-17-18(13-16)19(14-7-3-1-4-8-14)20(24-21(17)23)15-9-5-2-6-10-15/h1-13H
InChIKeyDXVUGXGPIVKORB-UHFFFAOYSA-N
MW377.24 g/mol
LogP5.89
Rot. Bonds2

About 6-bromo-3,4-diphenylisochromen-1-one

6-bromo-3,4-diphenylisochromen-1-one (PubChem CID 163212944) has the molecular formula C21H13BrO2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 6-bromo-3,4-diphenylisochromen-1-one.

Molecular Properties

Compound Name6-bromo-3,4-diphenylisochromen-1-one
PubChem CID163212944
Molecular FormulaC21H13BrO2
Molecular Weight377.24 g/mol
Exact Mass376.01
IUPAC Name6-bromo-3,4-diphenylisochromen-1-one
SMILESO=c1oc(-c2ccccc2)c(-c2ccccc2)c2cc(Br)ccc12
InChIInChI=1S/C21H13BrO2/c22-16-11-12-17-18(13-16)19(14-7-3-1-4-8-14)20(24-21(17)23)15-9-5-2-6-10-15/h1-13H
InChIKeyDXVUGXGPIVKORB-UHFFFAOYSA-N
XLogP5.89
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.24
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-bromo-3,4-diphenylisochromen-1-one 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 6-bromo-3,4-diphenylisochromen-1-one?
The IUPAC name of 6-bromo-3,4-diphenylisochromen-1-one (CID 163212944) is 6-bromo-3,4-diphenylisochromen-1-one.
What is the SMILES notation for 6-bromo-3,4-diphenylisochromen-1-one?
The canonical SMILES for 6-bromo-3,4-diphenylisochromen-1-one is O=c1oc(-c2ccccc2)c(-c2ccccc2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3,4-diphenylisochromen-1-one?
The InChIKey is DXVUGXGPIVKORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrO2/c22-16-11-12-17-18(13-16)19(14-7-3-1-4-8-14)20(24-21(17)23)15-9-5-2-6-10-15/h1-13H.
What are the key properties of 6-bromo-3,4-diphenylisochromen-1-one?
6-bromo-3,4-diphenylisochromen-1-one has a molecular weight of 377.24 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-diphenylisochromen-1-one is sourced from PubChem (CID 163212944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).