[(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate

C14H15NO4 — CID 12840358

IUPAC[(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate
SMILESCCOC(=O)N/C=C/C=C/OC(=O)c1ccccc1
InChIInChI=1S/C14H15NO4/c1-2-18-14(17)15-10-6-7-11-19-13(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,15,17)/b10-6+,11-7+
InChIKeyLMIYGCGMROOCDB-JMQWPVDRSA-N
MW261.28 g/mol
LogP2.62
Rot. Bonds5

About [(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate

[(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate (PubChem CID 12840358) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is [(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate.

Molecular Properties

Compound Name[(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate
PubChem CID12840358
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name[(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate
SMILESCCOC(=O)N/C=C/C=C/OC(=O)c1ccccc1
InChIInChI=1S/C14H15NO4/c1-2-18-14(17)15-10-6-7-11-19-13(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,15,17)/b10-6+,11-7+
InChIKeyLMIYGCGMROOCDB-JMQWPVDRSA-N
XLogP2.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
CID 12840355
CID 158970570
CID 158970570
[(Z)-prop-1-enyl] benzoate
CID 11412549
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
(1-ethoxyethenylamino) benzoate
CID 123459166
ethyl benzoate;toluene
CID 23150750
2-methoxyethenyl benzoate
CID 68559568
chloroethane;ethyl benzoate
CID 91175503
[2-ethoxy-2-oxo-1-(propylamino)ethyl] benzoate
CID 175115899
3-chloroprop-1-enyl benzoate
CID 54428210
ethyl benzoate;phthalic acid
CID 159584831

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate?
The IUPAC name of [(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate (CID 12840358) is [(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate.
What is the SMILES notation for [(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate?
The canonical SMILES for [(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate is CCOC(=O)N/C=C/C=C/OC(=O)c1ccccc1.
What is the InChIKey of [(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate?
The InChIKey is LMIYGCGMROOCDB-JMQWPVDRSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-18-14(17)15-10-6-7-11-19-13(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,15,17)/b10-6+,11-7+.
What are the key properties of [(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate?
[(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate has a molecular weight of 261.28 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate is sourced from PubChem (CID 12840358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).