ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate

C20H19BrFNO4 — CID 55686063

IUPACethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C(C)Oc2ccc(F)cc2Br)cc1
InChIInChI=1S/C20H19BrFNO4/c1-3-26-19(24)11-6-14-4-8-16(9-5-14)23-20(25)13(2)27-18-10-7-15(22)12-17(18)21/h4-13H,3H2,1-2H3,(H,23,25)
InChIKeyIUBPHQBFHNTDJN-UHFFFAOYSA-N
MW436.28 g/mol
LogP4.57
Rot. Bonds7

About ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate

ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate (PubChem CID 55686063) has the molecular formula C20H19BrFNO4 and a molecular weight of 436.28 g/mol. Its IUPAC name is ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate
PubChem CID55686063
Molecular FormulaC20H19BrFNO4
Molecular Weight436.28 g/mol
Exact Mass435.05
IUPAC Nameethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C(C)Oc2ccc(F)cc2Br)cc1
InChIInChI=1S/C20H19BrFNO4/c1-3-26-19(24)11-6-14-4-8-16(9-5-14)23-20(25)13(2)27-18-10-7-15(22)12-17(18)21/h4-13H,3H2,1-2H3,(H,23,25)
InChIKeyIUBPHQBFHNTDJN-UHFFFAOYSA-N
XLogP4.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 54.57
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

(2S)-2-(2-bromo-4-fluorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728755
ethyl (E)-3-[4-[(5-fluoro-2-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 31146550
2-(2-bromo-4-fluorophenoxy)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 43077928
2-(2-bromo-4-fluorophenoxy)-N-(3-chloro-4-fluorophenyl)propanamide
CID 18280186
ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate
CID 24529994
ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate
CID 47040229
(2R)-2-(2,4-dibromophenoxy)-N-(4-ethylphenyl)propanamide
CID 1234542
N-(3-aminobutyl)-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119496943
ethyl (E)-3-[4-[(2-amino-3-methoxypropanoyl)amino]phenyl]prop-2-enoate
CID 81071877
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
2-(2-bromo-4-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 43112360

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate (CID 55686063) is ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NC(=O)C(C)Oc2ccc(F)cc2Br)cc1.
What is the InChIKey of ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate?
The InChIKey is IUBPHQBFHNTDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO4/c1-3-26-19(24)11-6-14-4-8-16(9-5-14)23-20(25)13(2)27-18-10-7-15(22)12-17(18)21/h4-13H,3H2,1-2H3,(H,23,25).
What are the key properties of ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate?
ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate has a molecular weight of 436.28 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 55686063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).