ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate

C14H16ClNO3 — CID 87726811

IUPACethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)/C(=C/c1ccnc(Cl)c1)C(=O)C(C)C
InChIInChI=1S/C14H16ClNO3/c1-4-19-14(18)11(13(17)9(2)3)7-10-5-6-16-12(15)8-10/h5-9H,4H2,1-3H3/b11-7+
InChIKeyWFNSKHALANRPCW-YRNVUSSQSA-N
MW281.74 g/mol
LogP2.91
Rot. Bonds5

About ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate

ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate (PubChem CID 87726811) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate
PubChem CID87726811
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nameethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)/C(=C/c1ccnc(Cl)c1)C(=O)C(C)C
InChIInChI=1S/C14H16ClNO3/c1-4-19-14(18)11(13(17)9(2)3)7-10-5-6-16-12(15)8-10/h5-9H,4H2,1-3H3/b11-7+
InChIKeyWFNSKHALANRPCW-YRNVUSSQSA-N
XLogP2.91
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate
CID 87726813
ethyl 2-[(2-chloro-4-pyridinyl)amino]propanoate
CID 102824081
lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670995
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 86602399
ethyl 2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 47368209
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate
CID 135035028
diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate
CID 10426976
1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone
CID 162417624

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate (CID 87726811) is ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate is CCOC(=O)/C(=C/c1ccnc(Cl)c1)C(=O)C(C)C.
What is the InChIKey of ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate?
The InChIKey is WFNSKHALANRPCW-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-4-19-14(18)11(13(17)9(2)3)7-10-5-6-16-12(15)8-10/h5-9H,4H2,1-3H3/b11-7+.
What are the key properties of ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate?
ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate has a molecular weight of 281.74 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2-chloro-4-pyridinyl)methylidene]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 87726811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).