ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate

C22H26O2 — CID 91383142

IUPACethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(C=Cc2c(C)cccc2C)c1
InChIInChI=1S/C22H26O2/c1-4-24-22(23)13-7-12-19-10-6-11-20(16-19)14-15-21-17(2)8-5-9-18(21)3/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3
InChIKeyLZJFKKVZXHYRKH-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.36
Rot. Bonds7

About ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate

ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate (PubChem CID 91383142) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate
PubChem CID91383142
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Nameethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(C=Cc2c(C)cccc2C)c1
InChIInChI=1S/C22H26O2/c1-4-24-22(23)13-7-12-19-10-6-11-20(16-19)14-15-21-17(2)8-5-9-18(21)3/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3
InChIKeyLZJFKKVZXHYRKH-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
N-[3-[3-[(Z)-2-(2,6-dimethylphenyl)ethenyl]phenyl]propyl]acetamide
CID 25101193
ethyl 6-(3-methanethioylphenyl)hexanoate
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ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
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ethyl 5-[3-(chloromethyl)phenyl]pentanoate
CID 129315336
ethyl 6-(3-sulfanylphenyl)hexanoate
CID 163434844
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
CID 170976296
ethyl 4-[3-(methoxymethoxy)phenyl]butanoate
CID 23074340
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate?
The IUPAC name of ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate (CID 91383142) is ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate?
The canonical SMILES for ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate is CCOC(=O)CCCc1cccc(C=Cc2c(C)cccc2C)c1.
What is the InChIKey of ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate?
The InChIKey is LZJFKKVZXHYRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-4-24-22(23)13-7-12-19-10-6-11-20(16-19)14-15-21-17(2)8-5-9-18(21)3/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3.
What are the key properties of ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate?
ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate has a molecular weight of 322.45 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate is sourced from PubChem (CID 91383142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).