methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate

C20H20O4 — CID 76877741

IUPACmethyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)C=Cc2ccc(C)cc2C)cc1
InChIInChI=1S/C20H20O4/c1-14-4-5-16(15(2)12-14)8-11-19(21)17-6-9-18(10-7-17)24-13-20(22)23-3/h4-12H,13H2,1-3H3
InChIKeyLMKFESFWLPNVMO-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.75
Rot. Bonds6

About methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate

methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate (PubChem CID 76877741) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate
PubChem CID76877741
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namemethyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)C=Cc2ccc(C)cc2C)cc1
InChIInChI=1S/C20H20O4/c1-14-4-5-16(15(2)12-14)8-11-19(21)17-6-9-18(10-7-17)24-13-20(22)23-3/h4-12H,13H2,1-3H3
InChIKeyLMKFESFWLPNVMO-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891212
2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920702
methyl 2-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601226
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603886
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601094
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
methyl 2-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 894367
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827183

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate (CID 76877741) is methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate is COC(=O)COc1ccc(C(=O)C=Cc2ccc(C)cc2C)cc1.
What is the InChIKey of methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate?
The InChIKey is LMKFESFWLPNVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-14-4-5-16(15(2)12-14)8-11-19(21)17-6-9-18(10-7-17)24-13-20(22)23-3/h4-12H,13H2,1-3H3.
What are the key properties of methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate?
methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate has a molecular weight of 324.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 76877741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).