(E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione

C17H14O6 — CID 155555075

IUPAC(E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione
SMILESO=C(/C=C/c1cc(O)ccc1O)CC(=O)c1cccc(O)c1O
InChIInChI=1S/C17H14O6/c18-11-6-7-14(20)10(8-11)4-5-12(19)9-16(22)13-2-1-3-15(21)17(13)23/h1-8,18,20-21,23H,9H2/b5-4+
InChIKeyIJYIXNLSLNXJIB-SNAWJCMRSA-N
MW314.29 g/mol
LogP2.36
Rot. Bonds5

About (E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione

(E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione (PubChem CID 155555075) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is (E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione
PubChem CID155555075
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name(E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione
SMILESO=C(/C=C/c1cc(O)ccc1O)CC(=O)c1cccc(O)c1O
InChIInChI=1S/C17H14O6/c18-11-6-7-14(20)10(8-11)4-5-12(19)9-16(22)13-2-1-3-15(21)17(13)23/h1-8,18,20-21,23H,9H2/b5-4+
InChIKeyIJYIXNLSLNXJIB-SNAWJCMRSA-N
XLogP2.36
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 155518714
(E)-1-(2,5-dihydroxyphenyl)-5-phenylpent-1-en-3-one
CID 155565163
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
1-(2-fluoro-5-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106820
6-(2-hydroxyphenyl)hex-5-ene-2,4-dione
CID 91017486
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106615
5-[2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 1347
2-amino-1-(2,3-dihydroxyphenyl)ethanone
CID 89392484
methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate
CID 12533659
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
CID 68815768
2,5-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde
CID 175471509
1-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)propane-1,3-dione
CID 52916523

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione?
The IUPAC name of (E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione (CID 155555075) is (E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione.
What is the SMILES notation for (E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione?
The canonical SMILES for (E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione is O=C(/C=C/c1cc(O)ccc1O)CC(=O)c1cccc(O)c1O.
What is the InChIKey of (E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione?
The InChIKey is IJYIXNLSLNXJIB-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H14O6/c18-11-6-7-14(20)10(8-11)4-5-12(19)9-16(22)13-2-1-3-15(21)17(13)23/h1-8,18,20-21,23H,9H2/b5-4+.
What are the key properties of (E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione?
(E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione has a molecular weight of 314.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 155555075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).