[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C19H16BrF2NO3 — CID 55468965

IUPAC[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCc1ccc(CNC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)cc1F
InChIInChI=1S/C19H16BrF2NO3/c1-12-2-3-13(8-17(12)22)10-23-18(24)11-26-19(25)7-4-14-9-15(20)5-6-16(14)21/h2-9H,10-11H2,1H3,(H,23,24)/b7-4+
InChIKeyWSDUVGGYZNMVTP-QPJJXVBHSA-N
MW424.24 g/mol
LogP3.91
Rot. Bonds6

About [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 55468965) has the molecular formula C19H16BrF2NO3 and a molecular weight of 424.24 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID55468965
Molecular FormulaC19H16BrF2NO3
Molecular Weight424.24 g/mol
Exact Mass423.03
IUPAC Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCc1ccc(CNC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)cc1F
InChIInChI=1S/C19H16BrF2NO3/c1-12-2-3-13(8-17(12)22)10-23-18(24)11-26-19(25)7-4-14-9-15(20)5-6-16(14)21/h2-9H,10-11H2,1H3,(H,23,24)/b7-4+
InChIKeyWSDUVGGYZNMVTP-QPJJXVBHSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 53.91
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

[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 2498070
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55469141
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882145
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2406417
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7972112
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881877
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 42976177
2-amino-4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 79714917

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 55468965) is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is Cc1ccc(CNC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is WSDUVGGYZNMVTP-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H16BrF2NO3/c1-12-2-3-13(8-17(12)22)10-23-18(24)11-26-19(25)7-4-14-9-15(20)5-6-16(14)21/h2-9H,10-11H2,1H3,(H,23,24)/b7-4+.
What are the key properties of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 424.24 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 55468965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).