(3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one

C17H13BrO3 — CID 18149928

IUPAC(3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C17H13BrO3/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-7-4-13(18)9-15(16)17(12)19/h2-9H,10H2,1H3/b12-8+
InChIKeyUJSCBQQILMTXBJ-XYOKQWHBSA-N
MW345.19 g/mol
LogP4.12
Rot. Bonds2

About (3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one

(3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one (PubChem CID 18149928) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is (3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one
PubChem CID18149928
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name(3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C17H13BrO3/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-7-4-13(18)9-15(16)17(12)19/h2-9H,10H2,1H3/b12-8+
InChIKeyUJSCBQQILMTXBJ-XYOKQWHBSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-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)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one (CID 18149928) is (3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one is COc1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of (3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
The InChIKey is UJSCBQQILMTXBJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-7-4-13(18)9-15(16)17(12)19/h2-9H,10H2,1H3/b12-8+.
What are the key properties of (3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
(3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one has a molecular weight of 345.19 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-[(4-methoxyphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 18149928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).