(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one

C20H21NO4 — CID 44562515

IUPAC(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one
SMILESCN(C)c1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)o2)cc1
InChIInChI=1S/C20H21NO4/c1-21(2)16-6-3-15(4-7-16)5-8-17(23)13-18(24)9-10-19-11-12-20(14-22)25-19/h3-13,22-23H,14H2,1-2H3/b8-5+,10-9+,17-13-
InChIKeyKBVLRLOKMHYDRM-KWEWJOSESA-N
MW339.39 g/mol
LogP3.58
Rot. Bonds7

About (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one

(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one (PubChem CID 44562515) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one
PubChem CID44562515
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one
SMILESCN(C)c1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)o2)cc1
InChIInChI=1S/C20H21NO4/c1-21(2)16-6-3-15(4-7-16)5-8-17(23)13-18(24)9-10-19-11-12-20(14-22)25-19/h3-13,22-23H,14H2,1-2H3/b8-5+,10-9+,17-13-
InChIKeyKBVLRLOKMHYDRM-KWEWJOSESA-N
XLogP3.58
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-(dimethylamino)phenyl)-1-(furan-2-yl)prop-2-en-1-one
CID 5839634
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(furan-2-yl)penta-1,4-dien-3-one
CID 744328
1-[4-[4-[3-(Furan-2-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 5013372
rac-(E)-(4-{[4-(Dimethylamino)phenyl]methylene}-2-(hydroxymethyl)-5-oxo-2-2,3-dihydrofuryl)methyl 4-Methoxybenzoate
CID 25053046
3-[4-(Dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 3264586
2-Propen-1-one, 3-[4-(dimethylamino)phenyl]-1-(2-furanyl)-
CID 3483769
5-(4-(Dimethylamino)phenyl)furan-2-carboxylic acid
CID 4189538
[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)furan-2-yl]methanol
CID 86785684
2-[N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]ethanol
CID 99793382
(2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one
CID 127040598
methyl 4-[2,6-difluoro-4-[5-(hydroxymethyl)furan-2-yl]-N-methylanilino]butanoate
CID 132051841
1-[4-(Dimethylamino)phenyl]-2,2,2-trifluoro-1-(furan-2-yl)ethanol
CID 140304339

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one (CID 44562515) is (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one is CN(C)c1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)o2)cc1.
What is the InChIKey of (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one?
The InChIKey is KBVLRLOKMHYDRM-KWEWJOSESA-N. The full InChI is InChI=1S/C20H21NO4/c1-21(2)16-6-3-15(4-7-16)5-8-17(23)13-18(24)9-10-19-11-12-20(14-22)25-19/h3-13,22-23H,14H2,1-2H3/b8-5+,10-9+,17-13-.
What are the key properties of (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one has a molecular weight of 339.39 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 44562515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).