[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate

C21H22O4 — CID 3652885

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(C=CC(=O)OCC(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C21H22O4/c1-14-10-15(2)21(16(3)11-14)19(22)13-25-20(23)9-8-17-6-5-7-18(12-17)24-4/h5-12H,13H2,1-4H3
InChIKeyWHBIKJBAVXMJNM-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.06
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 3652885) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate
PubChem CID3652885
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(C=CC(=O)OCC(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C21H22O4/c1-14-10-15(2)21(16(3)11-14)19(22)13-25-20(23)9-8-17-6-5-7-18(12-17)24-4/h5-12H,13H2,1-4H3
InChIKeyWHBIKJBAVXMJNM-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.06
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

[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542439
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6086511
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605041
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 3994895
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823245
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882514

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate (CID 3652885) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(C=CC(=O)OCC(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is WHBIKJBAVXMJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-14-10-15(2)21(16(3)11-14)19(22)13-25-20(23)9-8-17-6-5-7-18(12-17)24-4/h5-12H,13H2,1-4H3.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3652885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).