[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C15H10Br2FNO4 — CID 3335877

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Br)o1)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H10Br2FNO4/c16-9-1-4-12(11(18)7-9)19-14(20)8-22-15(21)6-3-10-2-5-13(17)23-10/h1-7H,8H2,(H,19,20)
InChIKeyXMTCPGWTKDITNE-UHFFFAOYSA-N
MW447.05 g/mol
LogP4.14
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 3335877) has the molecular formula C15H10Br2FNO4 and a molecular weight of 447.05 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID3335877
Molecular FormulaC15H10Br2FNO4
Molecular Weight447.05 g/mol
Exact Mass444.90
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Br)o1)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H10Br2FNO4/c16-9-1-4-12(11(18)7-9)19-14(20)8-22-15(21)6-3-10-2-5-13(17)23-10/h1-7H,8H2,(H,19,20)
InChIKeyXMTCPGWTKDITNE-UHFFFAOYSA-N
XLogP4.14
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.05
LogP ≤ 54.14
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

[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823307
methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385445
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4802637
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868672
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5031044
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4265661
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486568
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
N-(4-bromo-2-fluorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 887928
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 3335877) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc(Br)o1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is XMTCPGWTKDITNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2FNO4/c16-9-1-4-12(11(18)7-9)19-14(20)8-22-15(21)6-3-10-2-5-13(17)23-10/h1-7H,8H2,(H,19,20).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 447.05 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 3335877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).