[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C20H20BrNO3 — CID 2429281

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrNO3/c1-14(2)16-7-9-18(10-8-16)22-19(23)13-25-20(24)11-6-15-4-3-5-17(21)12-15/h3-12,14H,13H2,1-2H3,(H,22,23)/b11-6+
InChIKeyDWMOMMVGJHACRO-IZZDOVSWSA-N
MW402.29 g/mol
LogP4.77
Rot. Bonds6

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 2429281) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID2429281
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrNO3/c1-14(2)16-7-9-18(10-8-16)22-19(23)13-25-20(24)11-6-15-4-3-5-17(21)12-15/h3-12,14H,13H2,1-2H3,(H,22,23)/b11-6+
InChIKeyDWMOMMVGJHACRO-IZZDOVSWSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.77
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

1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 6213261
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2338196
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2397354
[2-(4-Butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5180784
[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 6072641
(Z)-3-(4-bromophenyl)-2-methoxy-N-(4-methylphenyl)prop-2-enamide
CID 56968641
(Z)-3-(4-bromophenyl)-2-methoxy-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 56968642
ethyl 2-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]-2-oxoacetate
CID 177376140
methyl (E)-3-[4-[(4-bromophenyl)methyl]anilino]but-2-enoate
CID 5828205
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 1660556
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 1661397

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 2429281) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is CC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is DWMOMMVGJHACRO-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-14(2)16-7-9-18(10-8-16)22-19(23)13-25-20(24)11-6-15-4-3-5-17(21)12-15/h3-12,14H,13H2,1-2H3,(H,22,23)/b11-6+.
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 402.29 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 2429281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).