ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate

C16H18N2O4 — CID 135403708

IUPACethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1CC(O)=C(/C=N/Cc2ccccc2)C1=O
InChIInChI=1S/C16H18N2O4/c1-2-22-15(20)11-18-10-14(19)13(16(18)21)9-17-8-12-6-4-3-5-7-12/h3-7,9,19H,2,8,10-11H2,1H3/b17-9+
InChIKeyKJNAVCCBWLYQKE-RQZCQDPDSA-N
MW302.33 g/mol
LogP1.47
Rot. Bonds6

About ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate

ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate (PubChem CID 135403708) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
PubChem CID135403708
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1CC(O)=C(/C=N/Cc2ccccc2)C1=O
InChIInChI=1S/C16H18N2O4/c1-2-22-15(20)11-18-10-14(19)13(16(18)21)9-17-8-12-6-4-3-5-7-12/h3-7,9,19H,2,8,10-11H2,1H3/b17-9+
InChIKeyKJNAVCCBWLYQKE-RQZCQDPDSA-N
XLogP1.47
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate (CID 135403708) is ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate is CCOC(=O)CN1CC(O)=C(/C=N/Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate?
The InChIKey is KJNAVCCBWLYQKE-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-22-15(20)11-18-10-14(19)13(16(18)21)9-17-8-12-6-4-3-5-7-12/h3-7,9,19H,2,8,10-11H2,1H3/b17-9+.
What are the key properties of ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate?
ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate has a molecular weight of 302.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(benzyliminomethyl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate is sourced from PubChem (CID 135403708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).