methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate

C19H24ClF2NO5 — CID 66893519

IUPACmethyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate
SMILESCCCOC(=O)C=C(CN[C@@H](CC(C)(F)F)C(=O)OC)Oc1ccccc1Cl
InChIInChI=1S/C19H24ClF2NO5/c1-4-9-27-17(24)10-13(28-16-8-6-5-7-14(16)20)12-23-15(18(25)26-3)11-19(2,21)22/h5-8,10,15,23H,4,9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyDISHJAPEPDTWOQ-HNNXBMFYSA-N
MW419.85 g/mol
LogP3.73
Rot. Bonds11

About methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate

methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate (PubChem CID 66893519) has the molecular formula C19H24ClF2NO5 and a molecular weight of 419.85 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate
PubChem CID66893519
Molecular FormulaC19H24ClF2NO5
Molecular Weight419.85 g/mol
Exact Mass419.13
IUPAC Namemethyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate
SMILESCCCOC(=O)C=C(CN[C@@H](CC(C)(F)F)C(=O)OC)Oc1ccccc1Cl
InChIInChI=1S/C19H24ClF2NO5/c1-4-9-27-17(24)10-13(28-16-8-6-5-7-14(16)20)12-23-15(18(25)26-3)11-19(2,21)22/h5-8,10,15,23H,4,9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyDISHJAPEPDTWOQ-HNNXBMFYSA-N
XLogP3.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate 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 (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate?
The IUPAC name of methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate (CID 66893519) is methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate is CCCOC(=O)C=C(CN[C@@H](CC(C)(F)F)C(=O)OC)Oc1ccccc1Cl.
What is the InChIKey of methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate?
The InChIKey is DISHJAPEPDTWOQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24ClF2NO5/c1-4-9-27-17(24)10-13(28-16-8-6-5-7-14(16)20)12-23-15(18(25)26-3)11-19(2,21)22/h5-8,10,15,23H,4,9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate?
methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate has a molecular weight of 419.85 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate is sourced from PubChem (CID 66893519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).