cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone

C19H14O7 — CID 158711705

IUPACcyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O.O=C1C=CC=CC1=O
InChIInChI=1S/C13H10O5.C6H4O2/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17;7-5-3-1-2-4-6(5)8/h1-6,14-15,17-18H;1-4H
InChIKeyIIUQFLFUKNNNMS-UHFFFAOYSA-N
MW354.31 g/mol
LogP1.99
Rot. Bonds2

About cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone

cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone (PubChem CID 158711705) has the molecular formula C19H14O7 and a molecular weight of 354.31 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
PubChem CID158711705
Molecular FormulaC19H14O7
Molecular Weight354.31 g/mol
Exact Mass354.07
IUPAC Namecyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O.O=C1C=CC=CC1=O
InChIInChI=1S/C13H10O5.C6H4O2/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17;7-5-3-1-2-4-6(5)8/h1-6,14-15,17-18H;1-4H
InChIKeyIIUQFLFUKNNNMS-UHFFFAOYSA-N
XLogP1.99
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Related Compounds

(2,4-dihydroxyphenyl)-(2,4,5-trihydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(2,4,5-trihydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone;(4-hydroxyphenyl)-(2,4,5-trihydroxyphenyl)methanone;(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone;(2,3,4,5-tetrahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone;(2,3,4-trihydroxyphenyl)-(2,4,5-trihydroxyphenyl)methanone;(2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 157438816
(3-ethoxy-4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 122601329
bis(4-hydroxyphenyl)methanone;isocyanic acid
CID 175572279
(2-chlorophenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 139940641
(2,4-dichlorophenyl)-(4-hydroxyphenyl)methanone
CID 13453357
(2,3-dihydroxy-4-methoxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 19910328
(2,3-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 14094133
(3-amino-2,4-dihydroxyphenyl)-phenylmethanone;hydrochloride
CID 70538828
[2,3-dihydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone
CID 70472196
(3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone
CID 135827979
(4-hydroxyphenyl)-phenylmethanone
CID 139062648
[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinolin-7-yl]-(4-hydroxyphenyl)methanone
CID 135491450

Frequently Asked Questions

What is the IUPAC name of cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone?
The IUPAC name of cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone (CID 158711705) is cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone.
What is the SMILES notation for cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone?
The canonical SMILES for cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone is O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O.O=C1C=CC=CC1=O.
What is the InChIKey of cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone?
The InChIKey is IIUQFLFUKNNNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5.C6H4O2/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17;7-5-3-1-2-4-6(5)8/h1-6,14-15,17-18H;1-4H.
What are the key properties of cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone?
cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone has a molecular weight of 354.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-3,5-diene-1,2-dione;(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone is sourced from PubChem (CID 158711705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).