1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one

C29H22O3 — CID 159186909

IUPAC1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one
SMILESO=C(C(=C(O)c1ccccc1)c1ccccc1)C(=C(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22O3/c30-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)29(32)26(22-15-7-2-8-16-22)28(31)24-19-11-4-12-20-24/h1-20,30-31H
InChIKeyKNPIMQLJBWURPG-UHFFFAOYSA-N
MW418.49 g/mol
LogP6.81
Rot. Bonds6

About 1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one

1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one (PubChem CID 159186909) has the molecular formula C29H22O3 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one
PubChem CID159186909
Molecular FormulaC29H22O3
Molecular Weight418.49 g/mol
Exact Mass418.16
IUPAC Name1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one
SMILESO=C(C(=C(O)c1ccccc1)c1ccccc1)C(=C(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22O3/c30-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)29(32)26(22-15-7-2-8-16-22)28(31)24-19-11-4-12-20-24/h1-20,30-31H
InChIKeyKNPIMQLJBWURPG-UHFFFAOYSA-N
XLogP6.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
2,3-dihydroxy-3-phenylprop-2-enoic acid
CID 66595634
3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
CID 162948831
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid
CID 173202290
1,2-diphenylethane-1,2-dione bromide
CID 86754555
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
diphenylmethanone
CID 3102
1,2-diphenylethane-1,2-dione;iron
CID 70488368
benzamide;hydron
CID 68819060

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one?
The IUPAC name of 1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one (CID 159186909) is 1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one.
What is the SMILES notation for 1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one?
The canonical SMILES for 1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one is O=C(C(=C(O)c1ccccc1)c1ccccc1)C(=C(O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one?
The InChIKey is KNPIMQLJBWURPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O3/c30-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)29(32)26(22-15-7-2-8-16-22)28(31)24-19-11-4-12-20-24/h1-20,30-31H.
What are the key properties of 1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one?
1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one has a molecular weight of 418.49 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one is sourced from PubChem (CID 159186909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).