[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C22H18BrNO4 — CID 3620266

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Br)o1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18BrNO4/c23-19-13-11-18(28-19)12-14-21(26)27-15-20(25)24-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,22H,15H2,(H,24,25)
InChIKeyBRFGDXYUWMBKHK-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.50
Rot. Bonds7

About [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 3620266) has the molecular formula C22H18BrNO4 and a molecular weight of 440.29 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID3620266
Molecular FormulaC22H18BrNO4
Molecular Weight440.29 g/mol
Exact Mass439.04
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Br)o1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18BrNO4/c23-19-13-11-18(28-19)12-14-21(26)27-15-20(25)24-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,22H,15H2,(H,24,25)
InChIKeyBRFGDXYUWMBKHK-UHFFFAOYSA-N
XLogP4.50
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868659
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 9019134
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4802637
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868849
methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385445
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4265661
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868723
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3335877

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 3620266) is [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc(Br)o1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is BRFGDXYUWMBKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO4/c23-19-13-11-18(28-19)12-14-21(26)27-15-20(25)24-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,22H,15H2,(H,24,25).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 440.29 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 3620266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).