(1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one

C19H16O3 — CID 90682170

IUPAC(1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILESO=C(/C=C/C=C/c1cccc(O)c1)/C=C/c1cccc(O)c1
InChIInChI=1S/C19H16O3/c20-17(12-11-16-7-4-10-19(22)14-16)8-2-1-5-15-6-3-9-18(21)13-15/h1-14,21-22H/b5-1+,8-2+,12-11+
InChIKeyBVAXPPCFBCMRSU-ZILRBQDHSA-N
MW292.33 g/mol
LogP3.95
Rot. Bonds5

About (1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 90682170) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID90682170
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name(1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILESO=C(/C=C/C=C/c1cccc(O)c1)/C=C/c1cccc(O)c1
InChIInChI=1S/C19H16O3/c20-17(12-11-16-7-4-10-19(22)14-16)8-2-1-5-15-6-3-9-18(21)13-15/h1-14,21-22H/b5-1+,8-2+,12-11+
InChIKeyBVAXPPCFBCMRSU-ZILRBQDHSA-N
XLogP3.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one (CID 90682170) is (1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one is O=C(/C=C/C=C/c1cccc(O)c1)/C=C/c1cccc(O)c1.
What is the InChIKey of (1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is BVAXPPCFBCMRSU-ZILRBQDHSA-N. The full InChI is InChI=1S/C19H16O3/c20-17(12-11-16-7-4-10-19(22)14-16)8-2-1-5-15-6-3-9-18(21)13-15/h1-14,21-22H/b5-1+,8-2+,12-11+.
What are the key properties of (1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 292.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 90682170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).