[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C22H25NO5 — CID 8664895

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc(OC)c1
InChIInChI=1S/C22H25NO5/c1-14-8-15(2)22(16(3)9-14)23-20(24)13-28-21(25)7-6-17-10-18(26-4)12-19(11-17)27-5/h6-12H,13H2,1-5H3,(H,23,24)/b7-6+
InChIKeyBRGRDFRKOOFPDO-VOTSOKGWSA-N
MW383.44 g/mol
LogP3.82
Rot. Bonds7

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8664895) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8664895
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc(OC)c1
InChIInChI=1S/C22H25NO5/c1-14-8-15(2)22(16(3)9-14)23-20(24)13-28-21(25)7-6-17-10-18(26-4)12-19(11-17)27-5/h6-12H,13H2,1-5H3,(H,23,24)/b7-6+
InChIKeyBRGRDFRKOOFPDO-VOTSOKGWSA-N
XLogP3.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664810
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664886
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881
[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-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664840
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664801
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664931
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665066
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8664895) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc(OC)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is BRGRDFRKOOFPDO-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14-8-15(2)22(16(3)9-14)23-20(24)13-28-21(25)7-6-17-10-18(26-4)12-19(11-17)27-5/h6-12H,13H2,1-5H3,(H,23,24)/b7-6+.
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 383.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8664895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).