[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C15H10BrCl2NO4 — CID 2348270

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H10BrCl2NO4/c16-13-3-1-12(23-13)2-4-15(21)22-8-14(20)19-11-6-9(17)5-10(18)7-11/h1-7H,8H2,(H,19,20)/b4-2+
InChIKeyVVSADRYRGGGRNJ-DUXPYHPUSA-N
MW419.06 g/mol
LogP4.54
Rot. Bonds5

About [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 2348270) has the molecular formula C15H10BrCl2NO4 and a molecular weight of 419.06 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID2348270
Molecular FormulaC15H10BrCl2NO4
Molecular Weight419.06 g/mol
Exact Mass416.92
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H10BrCl2NO4/c16-13-3-1-12(23-13)2-4-15(21)22-8-14(20)19-11-6-9(17)5-10(18)7-11/h1-7H,8H2,(H,19,20)/b4-2+
InChIKeyVVSADRYRGGGRNJ-DUXPYHPUSA-N
XLogP4.54
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.06
LogP ≤ 54.54
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 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
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5035643
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4265661
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] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4802637
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5011992
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868849
[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3620266

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 2348270) is [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is VVSADRYRGGGRNJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H10BrCl2NO4/c16-13-3-1-12(23-13)2-4-15(21)22-8-14(20)19-11-6-9(17)5-10(18)7-11/h1-7H,8H2,(H,19,20)/b4-2+.
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 419.06 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2348270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).