[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C17H17BrFNO3 — CID 55312653

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESC=CCN(CC=C)C(=O)COC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C17H17BrFNO3/c1-3-9-20(10-4-2)16(21)12-23-17(22)8-5-13-11-14(18)6-7-15(13)19/h3-8,11H,1-2,9-10,12H2/b8-5+
InChIKeyUTXUIPGMMORSDQ-VMPITWQZSA-N
MW382.23 g/mol
LogP3.35
Rot. Bonds8

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 55312653) has the molecular formula C17H17BrFNO3 and a molecular weight of 382.23 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID55312653
Molecular FormulaC17H17BrFNO3
Molecular Weight382.23 g/mol
Exact Mass381.04
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESC=CCN(CC=C)C(=O)COC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C17H17BrFNO3/c1-3-9-20(10-4-2)16(21)12-23-17(22)8-5-13-11-14(18)6-7-15(13)19/h3-8,11H,1-2,9-10,12H2/b8-5+
InChIKeyUTXUIPGMMORSDQ-VMPITWQZSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7486605
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 55305010
3-(5-bromo-2-fluorophenyl)-N-[(E)-hydrazinylidenemethyl]prop-2-enamide
CID 137156597
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7972112
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55468965
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 2498070
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55469141
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650782
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 42976177

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 55312653) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is C=CCN(CC=C)C(=O)COC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is UTXUIPGMMORSDQ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H17BrFNO3/c1-3-9-20(10-4-2)16(21)12-23-17(22)8-5-13-11-14(18)6-7-15(13)19/h3-8,11H,1-2,9-10,12H2/b8-5+.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 382.23 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 55312653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).