1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone

C20H18O3 — CID 91565814

IUPAC1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone
SMILESCC(=O)c1cc(C=Cc2ccccc2)cc(C(C)=O)c1C(C)=O
InChIInChI=1S/C20H18O3/c1-13(21)18-11-17(10-9-16-7-5-4-6-8-16)12-19(14(2)22)20(18)15(3)23/h4-12H,1-3H3
InChIKeyWNWBYFAYBJEYME-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.46
Rot. Bonds5

About 1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone

1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone (PubChem CID 91565814) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone
PubChem CID91565814
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone
SMILESCC(=O)c1cc(C=Cc2ccccc2)cc(C(C)=O)c1C(C)=O
InChIInChI=1S/C20H18O3/c1-13(21)18-11-17(10-9-16-7-5-4-6-8-16)12-19(14(2)22)20(18)15(3)23/h4-12H,1-3H3
InChIKeyWNWBYFAYBJEYME-UHFFFAOYSA-N
XLogP4.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;stilbene
CID 172803728
2-acetamido-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405742
2-acetamido-5-(2-phenylethenyl)benzoic acid
CID 70120363
stilbene;sulfuric acid
CID 67612140
[3-(2-methylprop-2-enoyloxy)-5-[(E)-2-phenylethenyl]phenyl] 2-methylprop-2-enoate
CID 155004792
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
1-[4-acetyl-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethanone
CID 44557812
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene
CID 174874153
2-bromo-4-(2-phenylethenyl)benzoic acid
CID 57235954
N-acetyl-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 6366857

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone?
The IUPAC name of 1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone (CID 91565814) is 1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone.
What is the SMILES notation for 1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone?
The canonical SMILES for 1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone is CC(=O)c1cc(C=Cc2ccccc2)cc(C(C)=O)c1C(C)=O.
What is the InChIKey of 1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone?
The InChIKey is WNWBYFAYBJEYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-13(21)18-11-17(10-9-16-7-5-4-6-8-16)12-19(14(2)22)20(18)15(3)23/h4-12H,1-3H3.
What are the key properties of 1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone?
1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone has a molecular weight of 306.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone is sourced from PubChem (CID 91565814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).