(3E)-3-benzylidenechromen-4-one

C16H12O2 — CID 6364799

IUPAC(3E)-3-benzylidenechromen-4-one
SMILESO=C1/C(=C/c2ccccc2)COc2ccccc21
InChIInChI=1S/C16H12O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h1-10H,11H2/b13-10+
InChIKeyTXRPREROCFYGHX-JLHYYAGUSA-N
MW236.27 g/mol
LogP3.35
Rot. Bonds1

About (3E)-3-benzylidenechromen-4-one

(3E)-3-benzylidenechromen-4-one (PubChem CID 6364799) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3E)-3-benzylidenechromen-4-one.

Molecular Properties

Compound Name(3E)-3-benzylidenechromen-4-one
PubChem CID6364799
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name(3E)-3-benzylidenechromen-4-one
SMILESO=C1/C(=C/c2ccccc2)COc2ccccc21
InChIInChI=1S/C16H12O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h1-10H,11H2/b13-10+
InChIKeyTXRPREROCFYGHX-JLHYYAGUSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-3-benzylidenechromen-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-benzylidenechromen-4-one?
The IUPAC name of (3E)-3-benzylidenechromen-4-one (CID 6364799) is (3E)-3-benzylidenechromen-4-one.
What is the SMILES notation for (3E)-3-benzylidenechromen-4-one?
The canonical SMILES for (3E)-3-benzylidenechromen-4-one is O=C1/C(=C/c2ccccc2)COc2ccccc21.
What is the InChIKey of (3E)-3-benzylidenechromen-4-one?
The InChIKey is TXRPREROCFYGHX-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H12O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h1-10H,11H2/b13-10+.
What are the key properties of (3E)-3-benzylidenechromen-4-one?
(3E)-3-benzylidenechromen-4-one has a molecular weight of 236.27 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidenechromen-4-one is sourced from PubChem (CID 6364799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).