[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C23H20BrNO4 — CID 2436264

IUPAC[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1cc(C)cc(NC(=O)[C@H](OC(=O)/C=C/c2ccc(Br)o2)c2ccccc2)c1
InChIInChI=1S/C23H20BrNO4/c1-15-12-16(2)14-18(13-15)25-23(27)22(17-6-4-3-5-7-17)29-21(26)11-9-19-8-10-20(24)28-19/h3-14,22H,1-2H3,(H,25,27)/b11-9+/t22-/m1/s1
InChIKeyGCNGJRPDDYDFPG-XBFAEUMISA-N
MW454.32 g/mol
LogP5.60
Rot. Bonds6

About [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 2436264) has the molecular formula C23H20BrNO4 and a molecular weight of 454.32 g/mol. Its IUPAC name is [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID2436264
Molecular FormulaC23H20BrNO4
Molecular Weight454.32 g/mol
Exact Mass453.06
IUPAC Name[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1cc(C)cc(NC(=O)[C@H](OC(=O)/C=C/c2ccc(Br)o2)c2ccccc2)c1
InChIInChI=1S/C23H20BrNO4/c1-15-12-16(2)14-18(13-15)25-23(27)22(17-6-4-3-5-7-17)29-21(26)11-9-19-8-10-20(24)28-19/h3-14,22H,1-2H3,(H,25,27)/b11-9+/t22-/m1/s1
InChIKeyGCNGJRPDDYDFPG-XBFAEUMISA-N
XLogP5.60
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5022068
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 16525871
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 3925600
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 6282314
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2424908
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 8866726
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42963136
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868669
[2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 46794103
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46620405
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 2340275

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 2436264) is [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is Cc1cc(C)cc(NC(=O)[C@H](OC(=O)/C=C/c2ccc(Br)o2)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is GCNGJRPDDYDFPG-XBFAEUMISA-N. The full InChI is InChI=1S/C23H20BrNO4/c1-15-12-16(2)14-18(13-15)25-23(27)22(17-6-4-3-5-7-17)29-21(26)11-9-19-8-10-20(24)28-19/h3-14,22H,1-2H3,(H,25,27)/b11-9+/t22-/m1/s1.
What are the key properties of [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 454.32 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2436264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).