[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate

C20H20O3 — CID 147597388

IUPAC[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(/C=C/C(=O)Cc2ccccc2)cc1C
InChIInChI=1S/C20H20O3/c1-14-11-18(12-15(2)20(14)23-16(3)21)9-10-19(22)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3/b10-9+
InChIKeyFZLLFFFWWAGWLK-MDZDMXLPSA-N
MW308.38 g/mol
LogP4.05
Rot. Bonds5

About [2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate

[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate (PubChem CID 147597388) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
PubChem CID147597388
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(/C=C/C(=O)Cc2ccccc2)cc1C
InChIInChI=1S/C20H20O3/c1-14-11-18(12-15(2)20(14)23-16(3)21)9-10-19(22)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3/b10-9+
InChIKeyFZLLFFFWWAGWLK-MDZDMXLPSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
CID 118564244
(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
CID 22134835
[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate
CID 130281315
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)prop-2-enamide
CID 170876730
(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid
CID 129451508
ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate
CID 71413805
(E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one
CID 15020307
(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one
CID 83056822
[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387444
[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate
CID 57040180
2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid
CID 54263383

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate?
The IUPAC name of [2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate (CID 147597388) is [2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate is CC(=O)Oc1c(C)cc(/C=C/C(=O)Cc2ccccc2)cc1C.
What is the InChIKey of [2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate?
The InChIKey is FZLLFFFWWAGWLK-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20O3/c1-14-11-18(12-15(2)20(14)23-16(3)21)9-10-19(22)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3/b10-9+.
What are the key properties of [2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate?
[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate has a molecular weight of 308.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate is sourced from PubChem (CID 147597388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).