ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate

C14H17BrFNO3 — CID 170228986

IUPACethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate
SMILESCCOC/C(=C\Nc1ccc(Br)c(F)c1)C(=O)OCC
InChIInChI=1S/C14H17BrFNO3/c1-3-19-9-10(14(18)20-4-2)8-17-11-5-6-12(15)13(16)7-11/h5-8,17H,3-4,9H2,1-2H3/b10-8+
InChIKeyCKJJQLPOEVSLJO-CSKARUKUSA-N
MW346.20 g/mol
LogP3.48
Rot. Bonds7

About ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate

ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate (PubChem CID 170228986) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate
PubChem CID170228986
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Nameethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate
SMILESCCOC/C(=C\Nc1ccc(Br)c(F)c1)C(=O)OCC
InChIInChI=1S/C14H17BrFNO3/c1-3-19-9-10(14(18)20-4-2)8-17-11-5-6-12(15)13(16)7-11/h5-8,17H,3-4,9H2,1-2H3/b10-8+
InChIKeyCKJJQLPOEVSLJO-CSKARUKUSA-N
XLogP3.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.48
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

ethyl 2-[(4-bromo-3-fluoroanilino)methyl]prop-2-enoate
CID 103252687
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
ethyl 2-(4-bromo-3-fluoroanilino)butanoate
CID 65437331
carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate
CID 158515684
4-bromo-N-(3-ethoxypropyl)-3-fluoroaniline
CID 65437705
ethyl 2-(4-bromo-3-fluorophenyl)prop-2-enoate
CID 141270822
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
N-(4-bromo-3-fluorophenyl)-3-fluoro-5-methylbenzamide
CID 112695627
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
N-(4-bromo-3-fluorophenyl)octanamide
CID 65429012
ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate
CID 115546383
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate (CID 170228986) is ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate is CCOC/C(=C\Nc1ccc(Br)c(F)c1)C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate?
The InChIKey is CKJJQLPOEVSLJO-CSKARUKUSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-3-19-9-10(14(18)20-4-2)8-17-11-5-6-12(15)13(16)7-11/h5-8,17H,3-4,9H2,1-2H3/b10-8+.
What are the key properties of ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate?
ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate has a molecular weight of 346.20 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate is sourced from PubChem (CID 170228986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).