(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide

C16H14BrFN2O3 — CID 9080417

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NCC(=O)NCc1ccco1
InChIInChI=1S/C16H14BrFN2O3/c17-12-4-5-14(18)11(8-12)3-6-15(21)20-10-16(22)19-9-13-2-1-7-23-13/h1-8H,9-10H2,(H,19,22)(H,20,21)/b6-3+
InChIKeyKQUPMSPLQXDZGC-ZZXKWVIFSA-N
MW381.20 g/mol
LogP2.63
Rot. Bonds6

About (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 9080417) has the molecular formula C16H14BrFN2O3 and a molecular weight of 381.20 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide
PubChem CID9080417
Molecular FormulaC16H14BrFN2O3
Molecular Weight381.20 g/mol
Exact Mass380.02
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NCC(=O)NCc1ccco1
InChIInChI=1S/C16H14BrFN2O3/c17-12-4-5-14(18)11(8-12)3-6-15(21)20-10-16(22)19-9-13-2-1-7-23-13/h1-8H,9-10H2,(H,19,22)(H,20,21)/b6-3+
InChIKeyKQUPMSPLQXDZGC-ZZXKWVIFSA-N
XLogP2.63
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 7480967
(E)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 9080643
2-[(3-bromophenyl)methylcarbamoylamino]-N-(furan-2-ylmethyl)acetamide
CID 60601838
methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 34240809
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
(E)-N-(2-anilino-2-oxoethyl)-3-(5-bromo-2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 24518032
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide
CID 33319684
2,3,4-trifluoro-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 112992005
2-(5-bromo-2-methylphenyl)-N-(furan-2-ylmethyl)acetamide
CID 110774439
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 9080036
2-[[2-(2,5-difluorophenyl)sulfanylacetyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 9080896
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide (CID 9080417) is (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)NCC(=O)NCc1ccco1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is KQUPMSPLQXDZGC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H14BrFN2O3/c17-12-4-5-14(18)11(8-12)3-6-15(21)20-10-16(22)19-9-13-2-1-7-23-13/h1-8H,9-10H2,(H,19,22)(H,20,21)/b6-3+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 381.20 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 9080417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).