dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate

C17H21NO5 — CID 146679614

IUPACdimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate
SMILESCOC(=O)C/C(=N\C(C)c1ccccc1)C(C(=O)OC)=C(C)O
InChIInChI=1S/C17H21NO5/c1-11(13-8-6-5-7-9-13)18-14(10-15(20)22-3)16(12(2)19)17(21)23-4/h5-9,11,19H,10H2,1-4H3/b16-12?,18-14+
InChIKeyMNFPNKBAFYXTDU-HJTBCHSQSA-N
MW319.36 g/mol
LogP2.76
Rot. Bonds6

About dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate

dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate (PubChem CID 146679614) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate
PubChem CID146679614
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namedimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate
SMILESCOC(=O)C/C(=N\C(C)c1ccccc1)C(C(=O)OC)=C(C)O
InChIInChI=1S/C17H21NO5/c1-11(13-8-6-5-7-9-13)18-14(10-15(20)22-3)16(12(2)19)17(21)23-4/h5-9,11,19H,10H2,1-4H3/b16-12?,18-14+
InChIKeyMNFPNKBAFYXTDU-HJTBCHSQSA-N
XLogP2.76
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate?
The IUPAC name of dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate (CID 146679614) is dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate.
What is the SMILES notation for dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate?
The canonical SMILES for dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate is COC(=O)C/C(=N\C(C)c1ccccc1)C(C(=O)OC)=C(C)O.
What is the InChIKey of dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate?
The InChIKey is MNFPNKBAFYXTDU-HJTBCHSQSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(13-8-6-5-7-9-13)18-14(10-15(20)22-3)16(12(2)19)17(21)23-4/h5-9,11,19H,10H2,1-4H3/b16-12?,18-14+.
What are the key properties of dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate?
dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate has a molecular weight of 319.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate is sourced from PubChem (CID 146679614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).