3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid

C18H14O6 — CID 162948831

IUPAC3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
SMILESO=C(O)C(=C(O)C(O)=C(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O6/c19-15(13(17(21)22)11-7-3-1-4-8-11)16(20)14(18(23)24)12-9-5-2-6-10-12/h1-10,19-20H,(H,21,22)(H,23,24)
InChIKeyLYENOXHFMIEQNI-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.09
Rot. Bonds5

About 3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid

3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid (PubChem CID 162948831) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid.

Molecular Properties

Compound Name3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
PubChem CID162948831
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
SMILESO=C(O)C(=C(O)C(O)=C(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O6/c19-15(13(17(21)22)11-7-3-1-4-8-11)16(20)14(18(23)24)12-9-5-2-6-10-12/h1-10,19-20H,(H,21,22)(H,23,24)
InChIKeyLYENOXHFMIEQNI-UHFFFAOYSA-N
XLogP3.09
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
2,3-dihydroxy-3-phenylprop-2-enoic acid
CID 66595634
(Z)-2,3-diphenylpent-2-enoic acid
CID 67236453
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
3-methoxy-2,3-diphenylprop-2-enoic acid
CID 69030930
3-hydroxy-4-phenylhex-3-ene-2,5-dione
CID 76816910
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3-bromo-2-phenylpenta-2,4-dienoic acid
CID 154309812
1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one
CID 159186909
3-methyl-2-phenylhex-2-enedioic acid
CID 158534590
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid?
The IUPAC name of 3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid (CID 162948831) is 3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid.
What is the SMILES notation for 3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid?
The canonical SMILES for 3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid is O=C(O)C(=C(O)C(O)=C(C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid?
The InChIKey is LYENOXHFMIEQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c19-15(13(17(21)22)11-7-3-1-4-8-11)16(20)14(18(23)24)12-9-5-2-6-10-12/h1-10,19-20H,(H,21,22)(H,23,24).
What are the key properties of 3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid?
3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid has a molecular weight of 326.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid is sourced from PubChem (CID 162948831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).