6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one

C18H19NO3 — CID 57395294

IUPAC6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one
SMILESCOc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)oc(=O)c1
InChIInChI=1S/C18H19NO3/c1-19(2)15-10-8-14(9-11-15)6-4-5-7-16-12-17(21-3)13-18(20)22-16/h4-13H,1-3H3/b6-4+,7-5+
InChIKeyJWISZNPEUKLOBM-YDFGWWAZSA-N
MW297.35 g/mol
LogP3.44
Rot. Bonds5

About 6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one

6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one (PubChem CID 57395294) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one
PubChem CID57395294
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one
SMILESCOc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)oc(=O)c1
InChIInChI=1S/C18H19NO3/c1-19(2)15-10-8-14(9-11-15)6-4-5-7-16-12-17(21-3)13-18(20)22-16/h4-13H,1-3H3/b6-4+,7-5+
InChIKeyJWISZNPEUKLOBM-YDFGWWAZSA-N
XLogP3.44
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one?
The IUPAC name of 6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one (CID 57395294) is 6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one?
The canonical SMILES for 6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one is COc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)oc(=O)c1.
What is the InChIKey of 6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one?
The InChIKey is JWISZNPEUKLOBM-YDFGWWAZSA-N. The full InChI is InChI=1S/C18H19NO3/c1-19(2)15-10-8-14(9-11-15)6-4-5-7-16-12-17(21-3)13-18(20)22-16/h4-13H,1-3H3/b6-4+,7-5+.
What are the key properties of 6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one?
6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4-methoxypyran-2-one is sourced from PubChem (CID 57395294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).