(4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one

C16H11BrO2 — CID 11056145

IUPAC(4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one
SMILESO=C1OCc2ccccc2/C1=C\c1ccccc1Br
InChIInChI=1S/C16H11BrO2/c17-15-8-4-2-5-11(15)9-14-13-7-3-1-6-12(13)10-19-16(14)18/h1-9H,10H2/b14-9+
InChIKeyFNVUFQYRGRDLTI-NTEUORMPSA-N
MW315.17 g/mol
LogP4.05
Rot. Bonds1

About (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one

(4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one (PubChem CID 11056145) has the molecular formula C16H11BrO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one
PubChem CID11056145
Molecular FormulaC16H11BrO2
Molecular Weight315.17 g/mol
Exact Mass313.99
IUPAC Name(4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one
SMILESO=C1OCc2ccccc2/C1=C\c1ccccc1Br
InChIInChI=1S/C16H11BrO2/c17-15-8-4-2-5-11(15)9-14-13-7-3-1-6-12(13)10-19-16(14)18/h1-9H,10H2/b14-9+
InChIKeyFNVUFQYRGRDLTI-NTEUORMPSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one
CID 176896328
(4Z)-4-(furan-2-ylmethylidene)-1H-isochromen-3-one
CID 11053341
(4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one
CID 10890382
(2E)-2-[(2-bromophenyl)methylidene]-3H-inden-1-one
CID 2623394
(11Z)-11-(bromomethylidene)-6H-benzo[c][1]benzoxepine
CID 69273188
3H-2-benzofuran-1-one;ethane
CID 90991348
sodium;3H-2-benzofuran-1-one;chloride
CID 174937502
(3Z)-3-[(2-bromophenyl)methylidene]-2-benzofuran-1-one
CID 6508933
(3E)-3-[(2-bromophenyl)methylidene]-1H-indol-2-one
CID 47102912
(11E)-11-ethylidene-6H-benzo[c][1]benzoxepine
CID 142906679
3-bromo-7H-benzo[d][2]benzoxepin-5-one
CID 148954323
2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione
CID 13163076

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one?
The IUPAC name of (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one (CID 11056145) is (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one.
What is the SMILES notation for (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one?
The canonical SMILES for (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one is O=C1OCc2ccccc2/C1=C\c1ccccc1Br.
What is the InChIKey of (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one?
The InChIKey is FNVUFQYRGRDLTI-NTEUORMPSA-N. The full InChI is InChI=1S/C16H11BrO2/c17-15-8-4-2-5-11(15)9-14-13-7-3-1-6-12(13)10-19-16(14)18/h1-9H,10H2/b14-9+.
What are the key properties of (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one?
(4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one has a molecular weight of 315.17 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one is sourced from PubChem (CID 11056145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).