methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate

C14H15NO4 — CID 134612445

IUPACmethyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate
SMILESCOC(=O)/C=C/C=C1C=CN(/C=C/C(=O)OC)C=C1
InChIInChI=1S/C14H15NO4/c1-18-13(16)5-3-4-12-6-9-15(10-7-12)11-8-14(17)19-2/h3-11H,1-2H3/b5-3+,11-8+
InChIKeyOTHBKFCLRRDLQD-GZYUWTORSA-N
MW261.28 g/mol
LogP1.67
Rot. Bonds4

About methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate

methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate (PubChem CID 134612445) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate
PubChem CID134612445
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate
SMILESCOC(=O)/C=C/C=C1C=CN(/C=C/C(=O)OC)C=C1
InChIInChI=1S/C14H15NO4/c1-18-13(16)5-3-4-12-6-9-15(10-7-12)11-8-14(17)19-2/h3-11H,1-2H3/b5-3+,11-8+
InChIKeyOTHBKFCLRRDLQD-GZYUWTORSA-N
XLogP1.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate?
The IUPAC name of methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate (CID 134612445) is methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate?
The canonical SMILES for methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate is COC(=O)/C=C/C=C1C=CN(/C=C/C(=O)OC)C=C1.
What is the InChIKey of methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate?
The InChIKey is OTHBKFCLRRDLQD-GZYUWTORSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-13(16)5-3-4-12-6-9-15(10-7-12)11-8-14(17)19-2/h3-11H,1-2H3/b5-3+,11-8+.
What are the key properties of methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate?
methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate has a molecular weight of 261.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[1-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-pyridinylidene]but-2-enoate is sourced from PubChem (CID 134612445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).