1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone

C22H26O — CID 144776567

IUPAC1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone
SMILESCCCc1cc(C(C)=O)cc(/C(C)=C/c2cc(C)ccc2C)c1
InChIInChI=1S/C22H26O/c1-6-7-19-12-21(14-22(13-19)18(5)23)17(4)11-20-10-15(2)8-9-16(20)3/h8-14H,6-7H2,1-5H3/b17-11+
InChIKeyLPNNCCFIEDUWFY-GZTJUZNOSA-N
MW306.45 g/mol
LogP6.02
Rot. Bonds5

About 1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone

1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone (PubChem CID 144776567) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone
PubChem CID144776567
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone
SMILESCCCc1cc(C(C)=O)cc(/C(C)=C/c2cc(C)ccc2C)c1
InChIInChI=1S/C22H26O/c1-6-7-19-12-21(14-22(13-19)18(5)23)17(4)11-20-10-15(2)8-9-16(20)3/h8-14H,6-7H2,1-5H3/b17-11+
InChIKeyLPNNCCFIEDUWFY-GZTJUZNOSA-N
XLogP6.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-2-[(E)-2-methylbut-1-enyl]benzene;ethane
CID 143194755
2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene
CID 79334693
2-[2-(3-but-1-en-2-ylphenyl)hex-1-enyl]-1,4-dimethylbenzene
CID 142815850
(2Z)-2-[(2,5-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 87745866
1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene
CID 123393839
1-(3-methyl-4-propylphenyl)ethanone
CID 118119464
2-(4-methylphenyl)-1-(3-propylphenyl)ethanone
CID 116543168
(3,5-dimethylphenyl)-(3-propylphenyl)methanone
CID 115811990
2-[(Z)-but-2-en-2-yl]-4-methyl-1-propylbenzene
CID 177145999
4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene
CID 145300542
1-[2-(3-but-2-en-2-ylphenyl)ethyl]-2,4-dimethylbenzene
CID 153358848
2,4-dimethyl-N-(4-propylphenyl)benzamide
CID 42237293

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone?
The IUPAC name of 1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone (CID 144776567) is 1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone?
The canonical SMILES for 1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone is CCCc1cc(C(C)=O)cc(/C(C)=C/c2cc(C)ccc2C)c1.
What is the InChIKey of 1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone?
The InChIKey is LPNNCCFIEDUWFY-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H26O/c1-6-7-19-12-21(14-22(13-19)18(5)23)17(4)11-20-10-15(2)8-9-16(20)3/h8-14H,6-7H2,1-5H3/b17-11+.
What are the key properties of 1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone?
1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone has a molecular weight of 306.45 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-1-(2,5-dimethylphenyl)prop-1-en-2-yl]-5-propylphenyl]ethanone is sourced from PubChem (CID 144776567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).