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

C18H22N2O4 — CID 135744230

IUPACethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1CC(O)=C(/C=N/C(C)Cc2ccccc2)C1=O
InChIInChI=1S/C18H22N2O4/c1-3-24-17(22)12-20-11-16(21)15(18(20)23)10-19-13(2)9-14-7-5-4-6-8-14/h4-8,10,13,21H,3,9,11-12H2,1-2H3/b19-10+
InChIKeyVQECQKVMQPZBEK-VXLYETTFSA-N
MW330.38 g/mol
LogP1.91
Rot. Bonds7

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

ethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate (PubChem CID 135744230) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate
PubChem CID135744230
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1CC(O)=C(/C=N/C(C)Cc2ccccc2)C1=O
InChIInChI=1S/C18H22N2O4/c1-3-24-17(22)12-20-11-16(21)15(18(20)23)10-19-13(2)9-14-7-5-4-6-8-14/h4-8,10,13,21H,3,9,11-12H2,1-2H3/b19-10+
InChIKeyVQECQKVMQPZBEK-VXLYETTFSA-N
XLogP1.91
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.91
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-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate (CID 135744230) is ethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate is CCOC(=O)CN1CC(O)=C(/C=N/C(C)Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate?
The InChIKey is VQECQKVMQPZBEK-VXLYETTFSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-24-17(22)12-20-11-16(21)15(18(20)23)10-19-13(2)9-14-7-5-4-6-8-14/h4-8,10,13,21H,3,9,11-12H2,1-2H3/b19-10+.
What are the key properties of ethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate?
ethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate has a molecular weight of 330.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-5-oxo-4-(1-phenylpropan-2-yliminomethyl)-2H-pyrrol-1-yl]acetate is sourced from PubChem (CID 135744230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).