1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone

C26H22O6 — CID 101350231

IUPAC1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(C=C(c2ccc(O)c(C(C)=O)c2)c2ccc(O)c(C(C)=O)c2)ccc1O
InChIInChI=1S/C26H22O6/c1-14(27)20-10-17(4-7-24(20)30)11-23(18-5-8-25(31)21(12-18)15(2)28)19-6-9-26(32)22(13-19)16(3)29/h4-13,30-32H,1-3H3
InChIKeyIGJLAGNYWIZPMM-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.00
Rot. Bonds6

About 1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone

1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone (PubChem CID 101350231) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone
PubChem CID101350231
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Name1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(C=C(c2ccc(O)c(C(C)=O)c2)c2ccc(O)c(C(C)=O)c2)ccc1O
InChIInChI=1S/C26H22O6/c1-14(27)20-10-17(4-7-24(20)30)11-23(18-5-8-25(31)21(12-18)15(2)28)19-6-9-26(32)22(13-19)16(3)29/h4-13,30-32H,1-3H3
InChIKeyIGJLAGNYWIZPMM-UHFFFAOYSA-N
XLogP5.00
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone (CID 101350231) is 1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone is CC(=O)c1cc(C=C(c2ccc(O)c(C(C)=O)c2)c2ccc(O)c(C(C)=O)c2)ccc1O.
What is the InChIKey of 1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone?
The InChIKey is IGJLAGNYWIZPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6/c1-14(27)20-10-17(4-7-24(20)30)11-23(18-5-8-25(31)21(12-18)15(2)28)19-6-9-26(32)22(13-19)16(3)29/h4-13,30-32H,1-3H3.
What are the key properties of 1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone?
1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone has a molecular weight of 430.46 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 101350231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).