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

C19H18O3 — CID 10613719

IUPAC(4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
SMILESO=C(/C=C/C=C/c1ccc(O)cc1)CCc1ccc(O)cc1
InChIInChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+
InChIKeyQIROPQQWKBMABC-ZPUQHVIOSA-N
MW294.35 g/mol
LogP3.87
Rot. Bonds6

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

(4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one (PubChem CID 10613719) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
PubChem CID10613719
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
SMILESO=C(/C=C/C=C/c1ccc(O)cc1)CCc1ccc(O)cc1
InChIInChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+
InChIKeyQIROPQQWKBMABC-ZPUQHVIOSA-N
XLogP3.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.87
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 (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one?
The IUPAC name of (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one (CID 10613719) is (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one is O=C(/C=C/C=C/c1ccc(O)cc1)CCc1ccc(O)cc1.
What is the InChIKey of (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one?
The InChIKey is QIROPQQWKBMABC-ZPUQHVIOSA-N. The full InChI is InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+.
What are the key properties of (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one?
(4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one has a molecular weight of 294.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one is sourced from PubChem (CID 10613719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).