(3E)-3-benzylidene-6-bromochromen-4-one

C16H11BrO2 — CID 18149922

IUPAC(3E)-3-benzylidene-6-bromochromen-4-one
SMILESO=C1/C(=C/c2ccccc2)COc2ccc(Br)cc21
InChIInChI=1S/C16H11BrO2/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8+
InChIKeyLSAUKUBDUMDRSM-XYOKQWHBSA-N
MW315.17 g/mol
LogP4.11
Rot. Bonds1

About (3E)-3-benzylidene-6-bromochromen-4-one

(3E)-3-benzylidene-6-bromochromen-4-one (PubChem CID 18149922) has the molecular formula C16H11BrO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is (3E)-3-benzylidene-6-bromochromen-4-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-6-bromochromen-4-one
PubChem CID18149922
Molecular FormulaC16H11BrO2
Molecular Weight315.17 g/mol
Exact Mass313.99
IUPAC Name(3E)-3-benzylidene-6-bromochromen-4-one
SMILESO=C1/C(=C/c2ccccc2)COc2ccc(Br)cc21
InChIInChI=1S/C16H11BrO2/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8+
InChIKeyLSAUKUBDUMDRSM-XYOKQWHBSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-benzylidene-6-bromochromen-4-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 (3E)-3-benzylidene-6-bromochromen-4-one?
The IUPAC name of (3E)-3-benzylidene-6-bromochromen-4-one (CID 18149922) is (3E)-3-benzylidene-6-bromochromen-4-one.
What is the SMILES notation for (3E)-3-benzylidene-6-bromochromen-4-one?
The canonical SMILES for (3E)-3-benzylidene-6-bromochromen-4-one is O=C1/C(=C/c2ccccc2)COc2ccc(Br)cc21.
What is the InChIKey of (3E)-3-benzylidene-6-bromochromen-4-one?
The InChIKey is LSAUKUBDUMDRSM-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11BrO2/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8+.
What are the key properties of (3E)-3-benzylidene-6-bromochromen-4-one?
(3E)-3-benzylidene-6-bromochromen-4-one has a molecular weight of 315.17 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-6-bromochromen-4-one is sourced from PubChem (CID 18149922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).