methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate

C12H11Cl3O2 — CID 132597424

IUPACmethyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3O2/c1-8(11(16)17-2)10(12(13,14)15)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3/t10-/m1/s1
InChIKeyJQDMHSIMRBGDSF-SNVBAGLBSA-N
MW293.58 g/mol
LogP3.87
Rot. Bonds3

About methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate

methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate (PubChem CID 132597424) has the molecular formula C12H11Cl3O2 and a molecular weight of 293.58 g/mol. Its IUPAC name is methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
PubChem CID132597424
Molecular FormulaC12H11Cl3O2
Molecular Weight293.58 g/mol
Exact Mass291.98
IUPAC Namemethyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3O2/c1-8(11(16)17-2)10(12(13,14)15)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3/t10-/m1/s1
InChIKeyJQDMHSIMRBGDSF-SNVBAGLBSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.58
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate 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 methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate?
The IUPAC name of methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate (CID 132597424) is methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate.
What is the SMILES notation for methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate?
The canonical SMILES for methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate is C=C(C(=O)OC)[C@H](c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate?
The InChIKey is JQDMHSIMRBGDSF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11Cl3O2/c1-8(11(16)17-2)10(12(13,14)15)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3/t10-/m1/s1.
What are the key properties of methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate?
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate has a molecular weight of 293.58 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate is sourced from PubChem (CID 132597424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).