(4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one

C18H23BrO2 — CID 59562673

IUPAC(4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one
SMILESCCc1cc(Br)ccc1/C=C1/C(=O)C(C)(CC)OC1(C)C
InChIInChI=1S/C18H23BrO2/c1-6-12-10-14(19)9-8-13(12)11-15-16(20)18(5,7-2)21-17(15,3)4/h8-11H,6-7H2,1-5H3/b15-11-
InChIKeyCBSMEDDXTUGJJT-PTNGSMBKSA-N
MW351.28 g/mol
LogP4.94
Rot. Bonds3

About (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one

(4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one (PubChem CID 59562673) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one.

Molecular Properties

Compound Name(4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one
PubChem CID59562673
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Name(4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one
SMILESCCc1cc(Br)ccc1/C=C1/C(=O)C(C)(CC)OC1(C)C
InChIInChI=1S/C18H23BrO2/c1-6-12-10-14(19)9-8-13(12)11-15-16(20)18(5,7-2)21-17(15,3)4/h8-11H,6-7H2,1-5H3/b15-11-
InChIKeyCBSMEDDXTUGJJT-PTNGSMBKSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one?
The IUPAC name of (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one (CID 59562673) is (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one.
What is the SMILES notation for (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one?
The canonical SMILES for (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one is CCc1cc(Br)ccc1/C=C1/C(=O)C(C)(CC)OC1(C)C.
What is the InChIKey of (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one?
The InChIKey is CBSMEDDXTUGJJT-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H23BrO2/c1-6-12-10-14(19)9-8-13(12)11-15-16(20)18(5,7-2)21-17(15,3)4/h8-11H,6-7H2,1-5H3/b15-11-.
What are the key properties of (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one?
(4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one has a molecular weight of 351.28 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromo-2-ethylphenyl)methylidene]-2-ethyl-2,5,5-trimethyloxolan-3-one is sourced from PubChem (CID 59562673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).