ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate

C28H22N2O4 — CID 139182999

IUPACethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate
SMILESCCOC(=O)C(/C(=N/c1ccccn1)C(=O)c1cccc2ccccc12)=C(/O)c1ccccc1
InChIInChI=1S/C28H22N2O4/c1-2-34-28(33)24(26(31)20-12-4-3-5-13-20)25(30-23-17-8-9-18-29-23)27(32)22-16-10-14-19-11-6-7-15-21(19)22/h3-18,31H,2H2,1H3/b26-24+,30-25-
InChIKeyHZJDZJAKEQHTLR-ASMBQNCCSA-N
MW450.49 g/mol
LogP5.72
Rot. Bonds7

About ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate

ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate (PubChem CID 139182999) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate.

Molecular Properties

Compound Nameethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate
PubChem CID139182999
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Nameethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate
SMILESCCOC(=O)C(/C(=N/c1ccccn1)C(=O)c1cccc2ccccc12)=C(/O)c1ccccc1
InChIInChI=1S/C28H22N2O4/c1-2-34-28(33)24(26(31)20-12-4-3-5-13-20)25(30-23-17-8-9-18-29-23)27(32)22-16-10-14-19-11-6-7-15-21(19)22/h3-18,31H,2H2,1H3/b26-24+,30-25-
InChIKeyHZJDZJAKEQHTLR-ASMBQNCCSA-N
XLogP5.72
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate?
The IUPAC name of ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate (CID 139182999) is ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate.
What is the SMILES notation for ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate?
The canonical SMILES for ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate is CCOC(=O)C(/C(=N/c1ccccn1)C(=O)c1cccc2ccccc12)=C(/O)c1ccccc1.
What is the InChIKey of ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate?
The InChIKey is HZJDZJAKEQHTLR-ASMBQNCCSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-2-34-28(33)24(26(31)20-12-4-3-5-13-20)25(30-23-17-8-9-18-29-23)27(32)22-16-10-14-19-11-6-7-15-21(19)22/h3-18,31H,2H2,1H3/b26-24+,30-25-.
What are the key properties of ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate?
ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate has a molecular weight of 450.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,3Z)-2-[hydroxy(phenyl)methylidene]-4-naphthalen-1-yl-4-oxo-3-pyridin-2-yliminobutanoate is sourced from PubChem (CID 139182999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).