1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone

C38H34O6 — CID 68724817

IUPAC1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone
SMILESCC(=O)c1cc(/C=C/c2ccc(O)cc2)cc(C(C)=O)c1.CC(=O)c1ccc(/C=C/c2cc(C(C)=O)cc(C(C)=O)c2)cc1
InChIInChI=1S/C20H18O3.C18H16O3/c1-13(21)18-8-6-16(7-9-18)4-5-17-10-19(14(2)22)12-20(11-17)15(3)23;1-12(19)16-9-15(10-17(11-16)13(2)20)4-3-14-5-7-18(21)8-6-14/h4-12H,1-3H3;3-11,21H,1-2H3/b5-4+;4-3+
InChIKeyCWIZDIMINWLIJP-FKGCTPSKSA-N
MW586.68 g/mol
LogP8.43
Rot. Bonds9

About 1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone

1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone (PubChem CID 68724817) has the molecular formula C38H34O6 and a molecular weight of 586.68 g/mol. Its IUPAC name is 1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone
PubChem CID68724817
Molecular FormulaC38H34O6
Molecular Weight586.68 g/mol
Exact Mass586.24
IUPAC Name1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone
SMILESCC(=O)c1cc(/C=C/c2ccc(O)cc2)cc(C(C)=O)c1.CC(=O)c1ccc(/C=C/c2cc(C(C)=O)cc(C(C)=O)c2)cc1
InChIInChI=1S/C20H18O3.C18H16O3/c1-13(21)18-8-6-16(7-9-18)4-5-17-10-19(14(2)22)12-20(11-17)15(3)23;1-12(19)16-9-15(10-17(11-16)13(2)20)4-3-14-5-7-18(21)8-6-14/h4-12H,1-3H3;3-11,21H,1-2H3/b5-4+;4-3+
InChIKeyCWIZDIMINWLIJP-FKGCTPSKSA-N
XLogP8.43
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736
1-(4-hydroxyphenyl)ethanone;phosphane
CID 145192657
5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
CID 5246292
butane;1-(4-hydroxyphenyl)ethanone
CID 142352310
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
1-[4-(3-hydroxyprop-1-enyl)phenyl]ethanone
CID 135007292
(Z)-3-(4-acetylphenyl)prop-2-enoyl chloride
CID 42611107
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
ethyl acetate;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 175502826
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;methane
CID 74438837
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
CID 139244857
CID 139244857

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone?
The IUPAC name of 1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone (CID 68724817) is 1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone?
The canonical SMILES for 1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone is CC(=O)c1cc(/C=C/c2ccc(O)cc2)cc(C(C)=O)c1.CC(=O)c1ccc(/C=C/c2cc(C(C)=O)cc(C(C)=O)c2)cc1.
What is the InChIKey of 1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone?
The InChIKey is CWIZDIMINWLIJP-FKGCTPSKSA-N. The full InChI is InChI=1S/C20H18O3.C18H16O3/c1-13(21)18-8-6-16(7-9-18)4-5-17-10-19(14(2)22)12-20(11-17)15(3)23;1-12(19)16-9-15(10-17(11-16)13(2)20)4-3-14-5-7-18(21)8-6-14/h4-12H,1-3H3;3-11,21H,1-2H3/b5-4+;4-3+.
What are the key properties of 1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone?
1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone has a molecular weight of 586.68 g/mol, XLogP of 8.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethanone;1-[4-[(E)-2-(3,5-diacetylphenyl)ethenyl]phenyl]ethanone is sourced from PubChem (CID 68724817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).