(E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one

C19H20O4 — CID 11570978

IUPAC(E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one
SMILESO=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)c(O)c1
InChIInChI=1S/C19H20O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h2,4-6,8-10,12-13,21-23H,1,3,7,11H2/b4-2+
InChIKeyIWGKJEFGMDTVIL-DUXPYHPUSA-N
MW312.37 g/mol
LogP3.49
Rot. Bonds7

About (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one

(E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one (PubChem CID 11570978) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one
PubChem CID11570978
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one
SMILESO=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)c(O)c1
InChIInChI=1S/C19H20O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h2,4-6,8-10,12-13,21-23H,1,3,7,11H2/b4-2+
InChIKeyIWGKJEFGMDTVIL-DUXPYHPUSA-N
XLogP3.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one?
The IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one (CID 11570978) is (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one?
The canonical SMILES for (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one is O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)c(O)c1.
What is the InChIKey of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one?
The InChIKey is IWGKJEFGMDTVIL-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H20O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h2,4-6,8-10,12-13,21-23H,1,3,7,11H2/b4-2+.
What are the key properties of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one?
(E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one has a molecular weight of 312.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one is sourced from PubChem (CID 11570978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).