(3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one

C21H20O3 — CID 142826257

IUPAC(3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one
SMILESC=C/C(=C\C=C\C(=O)CO)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20O3/c1-2-17(14-9-15-20(23)16-22)21(24,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h2-15,22,24H,1,16H2/b15-9+,17-14+
InChIKeyJZDQYGAHPRLBKI-IZPHCAIHSA-N
MW320.39 g/mol
LogP3.15
Rot. Bonds7

About (3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one

(3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one (PubChem CID 142826257) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one
PubChem CID142826257
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name(3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one
SMILESC=C/C(=C\C=C\C(=O)CO)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20O3/c1-2-17(14-9-15-20(23)16-22)21(24,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h2-15,22,24H,1,16H2/b15-9+,17-14+
InChIKeyJZDQYGAHPRLBKI-IZPHCAIHSA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(3E,5Z)-3-ethenyl-2-methylhepta-3,5-dien-2-yl]benzene
CID 142292724
(3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal
CID 88999679
ethane;[(3E,5Z)-3-ethenyl-2-phenylhepta-3,5-dien-2-yl]benzene
CID 163276575
1-[amino(ethenyl)silyl]-2-hydroxy-2,2-diphenylethanone
CID 152663571
1,1-diphenylethylbenzene;prop-2-enamide
CID 174910563
(E)-5-hydroxy-5,5-diphenylpent-3-en-2-one
CID 6268425
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
CID 161419410
CID 161419410
N-[dihydroxy(phenyl)methyl]prop-2-enamide
CID 155683465
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
2-(2-ethenylphenyl)-2-hydroxy-2-phenylacetamide
CID 139691139
3-phenylpentan-3-yl prop-2-enoate
CID 22709184

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one?
The IUPAC name of (3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one (CID 142826257) is (3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one is C=C/C(=C\C=C\C(=O)CO)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one?
The InChIKey is JZDQYGAHPRLBKI-IZPHCAIHSA-N. The full InChI is InChI=1S/C21H20O3/c1-2-17(14-9-15-20(23)16-22)21(24,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h2-15,22,24H,1,16H2/b15-9+,17-14+.
What are the key properties of (3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one?
(3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one has a molecular weight of 320.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one is sourced from PubChem (CID 142826257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).