[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate

C21H22BrNO3 — CID 7486502

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C21H22BrNO3/c1-13-11-14(2)20(15(3)12-13)23-21(25)16(4)26-19(24)10-7-17-5-8-18(22)9-6-17/h5-12,16H,1-4H3,(H,23,25)/b10-7+/t16-/m0/s1
InChIKeyTZUMKGOWSVGIDC-JCVNQNCUSA-N
MW416.32 g/mol
LogP4.96
Rot. Bonds5

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 7486502) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID7486502
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C21H22BrNO3/c1-13-11-14(2)20(15(3)12-13)23-21(25)16(4)26-19(24)10-7-17-5-8-18(22)9-6-17/h5-12,16H,1-4H3,(H,23,25)/b10-7+/t16-/m0/s1
InChIKeyTZUMKGOWSVGIDC-JCVNQNCUSA-N
XLogP4.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953261
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690193
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486392
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 18274579
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568189
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 896371
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 6998811
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4187834
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506506

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 7486502) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is TZUMKGOWSVGIDC-JCVNQNCUSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-13-11-14(2)20(15(3)12-13)23-21(25)16(4)26-19(24)10-7-17-5-8-18(22)9-6-17/h5-12,16H,1-4H3,(H,23,25)/b10-7+/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 416.32 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7486502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).