methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate

C17H14BrNO6 — CID 2385422

IUPACmethyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C17H14BrNO6/c1-23-17(22)11-2-4-12(5-3-11)19-15(20)10-24-16(21)9-7-13-6-8-14(18)25-13/h2-9H,10H2,1H3,(H,19,20)/b9-7+
InChIKeyUKZOZOYJBORPMV-VQHVLOKHSA-N
MW408.20 g/mol
LogP3.02
Rot. Bonds6

About methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate

methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 2385422) has the molecular formula C17H14BrNO6 and a molecular weight of 408.20 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID2385422
Molecular FormulaC17H14BrNO6
Molecular Weight408.20 g/mol
Exact Mass407.00
IUPAC Namemethyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C17H14BrNO6/c1-23-17(22)11-2-4-12(5-3-11)19-15(20)10-24-16(21)9-7-13-6-8-14(18)25-13/h2-9H,10H2,1H3,(H,19,20)/b9-7+
InChIKeyUKZOZOYJBORPMV-VQHVLOKHSA-N
XLogP3.02
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate 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

methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385445
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270
1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 7851825
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526558
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5035643
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397468
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3910812
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate (CID 2385422) is methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is UKZOZOYJBORPMV-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14BrNO6/c1-23-17(22)11-2-4-12(5-3-11)19-15(20)10-24-16(21)9-7-13-6-8-14(18)25-13/h2-9H,10H2,1H3,(H,19,20)/b9-7+.
What are the key properties of methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 408.20 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 2385422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).