[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C18H18BrNO4 — CID 4802637

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)C=Cc1ccc(Br)o1
InChIInChI=1S/C18H18BrNO4/c1-12(2)14-5-3-4-6-15(14)20-17(21)11-23-18(22)10-8-13-7-9-16(19)24-13/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyOHDQECRHSRQERG-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.36
Rot. Bonds6

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 4802637) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID4802637
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)C=Cc1ccc(Br)o1
InChIInChI=1S/C18H18BrNO4/c1-12(2)14-5-3-4-6-15(14)20-17(21)11-23-18(22)10-8-13-7-9-16(19)24-13/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyOHDQECRHSRQERG-UHFFFAOYSA-N
XLogP4.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.36
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

methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385445
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506694
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3644944
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 1411585
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3620266
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3335877
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate
CID 2567186
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868849
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3645234
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 4802637) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is CC(C)c1ccccc1NC(=O)COC(=O)C=Cc1ccc(Br)o1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is OHDQECRHSRQERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-12(2)14-5-3-4-6-15(14)20-17(21)11-23-18(22)10-8-13-7-9-16(19)24-13/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 392.25 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 4802637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).