[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

C20H20BrNO4 — CID 7971556

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C20H20BrNO4/c1-13-4-7-17(14(2)10-13)22-19(23)12-26-20(24)9-5-15-11-16(21)6-8-18(15)25-3/h4-11H,12H2,1-3H3,(H,22,23)/b9-5+
InChIKeyVUMGGCOMMUPQCV-WEVVVXLNSA-N
MW418.29 g/mol
LogP4.27
Rot. Bonds6

About [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 7971556) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID7971556
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C20H20BrNO4/c1-13-4-7-17(14(2)10-13)22-19(23)12-26-20(24)9-5-15-11-16(21)6-8-18(15)25-3/h4-11H,12H2,1-3H3,(H,22,23)/b9-5+
InChIKeyVUMGGCOMMUPQCV-WEVVVXLNSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4304363
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971426
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861391
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 16520404
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485982
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971447
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823262
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186767
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-(2-methylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3300739
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 6211994

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (CID 7971556) is [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is COc1ccc(Br)cc1/C=C/C(=O)OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is VUMGGCOMMUPQCV-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-13-4-7-17(14(2)10-13)22-19(23)12-26-20(24)9-5-15-11-16(21)6-8-18(15)25-3/h4-11H,12H2,1-3H3,(H,22,23)/b9-5+.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 418.29 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7971556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).