(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C19H16O5 — CID 155518714

IUPAC(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1cc(O)ccc1O
InChIInChI=1S/C19H16O5/c20-15-3-1-2-13(10-15)4-6-17(22)12-18(23)7-5-14-11-16(21)8-9-19(14)24/h1-11,20-21,24H,12H2/b6-4+,7-5+
InChIKeyTZDHOTPVURCYKT-YDFGWWAZSA-N
MW324.33 g/mol
LogP3.06
Rot. Bonds6

About (1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 155518714) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID155518714
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1cc(O)ccc1O
InChIInChI=1S/C19H16O5/c20-15-3-1-2-13(10-15)4-6-17(22)12-18(23)7-5-14-11-16(21)8-9-19(14)24/h1-11,20-21,24H,12H2/b6-4+,7-5+
InChIKeyTZDHOTPVURCYKT-YDFGWWAZSA-N
XLogP3.06
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,3-dihydroxyphenyl)-5-(2,5-dihydroxyphenyl)pent-4-ene-1,3-dione
CID 155555075
6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
CID 2797782
(E)-1-(2,5-dihydroxyphenyl)-5-phenylpent-1-en-3-one
CID 155565163
1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106678
(Z)-1-(3-hydroxyphenyl)non-1-en-3-one
CID 92528645
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
1-(2-fluoro-5-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106820
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107021
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106615
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 155518714) is (1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione is O=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1cc(O)ccc1O.
What is the InChIKey of (1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is TZDHOTPVURCYKT-YDFGWWAZSA-N. The full InChI is InChI=1S/C19H16O5/c20-15-3-1-2-13(10-15)4-6-17(22)12-18(23)7-5-14-11-16(21)8-9-19(14)24/h1-11,20-21,24H,12H2/b6-4+,7-5+.
What are the key properties of (1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 324.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 155518714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).