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

C19H18O5 — CID 44562533

IUPAC(1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)o2)cc1
InChIInChI=1S/C19H18O5/c1-23-17-7-3-14(4-8-17)2-5-15(21)12-16(22)6-9-18-10-11-19(13-20)24-18/h2-12,20-21H,13H2,1H3/b5-2+,9-6+,15-12-
InChIKeyRGQXQJKVVIYIAJ-XAWNILCOSA-N
MW326.35 g/mol
LogP3.52
Rot. Bonds7

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

(1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 44562533) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID44562533
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)o2)cc1
InChIInChI=1S/C19H18O5/c1-23-17-7-3-14(4-8-17)2-5-15(21)12-16(22)6-9-18-10-11-19(13-20)24-18/h2-12,20-21H,13H2,1H3/b5-2+,9-6+,15-12-
InChIKeyRGQXQJKVVIYIAJ-XAWNILCOSA-N
XLogP3.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one (CID 44562533) is (1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one is COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)o2)cc1.
What is the InChIKey of (1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is RGQXQJKVVIYIAJ-XAWNILCOSA-N. The full InChI is InChI=1S/C19H18O5/c1-23-17-7-3-14(4-8-17)2-5-15(21)12-16(22)6-9-18-10-11-19(13-20)24-18/h2-12,20-21H,13H2,1H3/b5-2+,9-6+,15-12-.
What are the key properties of (1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 326.35 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]-7-(4-methoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 44562533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).