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

C20H20BrNO3 — CID 8663116

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)c(C)c1
InChIInChI=1S/C20H20BrNO3/c1-13-9-14(2)20(15(3)10-13)22-18(23)12-25-19(24)8-7-16-5-4-6-17(21)11-16/h4-11H,12H2,1-3H3,(H,22,23)/b8-7+
InChIKeyRWALCLBAAZUGFC-BQYQJAHWSA-N
MW402.29 g/mol
LogP4.57
Rot. Bonds5

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

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 8663116) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID8663116
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)c(C)c1
InChIInChI=1S/C20H20BrNO3/c1-13-9-14(2)20(15(3)10-13)22-18(23)12-25-19(24)8-7-16-5-4-6-17(21)11-16/h4-11H,12H2,1-3H3,(H,22,23)/b8-7+
InChIKeyRWALCLBAAZUGFC-BQYQJAHWSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 3527896
(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 7974173
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664895
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808495
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 6213261
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664810
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021360

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 8663116) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is RWALCLBAAZUGFC-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-13-9-14(2)20(15(3)10-13)22-18(23)12-25-19(24)8-7-16-5-4-6-17(21)11-16/h4-11H,12H2,1-3H3,(H,22,23)/b8-7+.
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 402.29 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8663116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).