(E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one

C20H22O4 — CID 11723901

IUPAC(E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one
SMILESCO[C@@H](CCc1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/b12-6+/t20-/m0/s1
InChIKeyZTJBEIASUZSOPG-YLZBSDIZSA-N
MW326.39 g/mol
LogP3.72
Rot. Bonds8

About (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one

(E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one (PubChem CID 11723901) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one.

Molecular Properties

Compound Name(E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one
PubChem CID11723901
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one
SMILESCO[C@@H](CCc1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/b12-6+/t20-/m0/s1
InChIKeyZTJBEIASUZSOPG-YLZBSDIZSA-N
XLogP3.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one?
The IUPAC name of (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one (CID 11723901) is (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one.
What is the SMILES notation for (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one?
The canonical SMILES for (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one is CO[C@@H](CCc1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one?
The InChIKey is ZTJBEIASUZSOPG-YLZBSDIZSA-N. The full InChI is InChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/b12-6+/t20-/m0/s1.
What are the key properties of (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one?
(E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one has a molecular weight of 326.39 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one is sourced from PubChem (CID 11723901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).