[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

C17H15BrN2O5 — CID 7971766

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)cc1)NC(=O)NCc1ccco1
InChIInChI=1S/C17H15BrN2O5/c18-13-6-3-12(4-7-13)5-8-16(22)25-11-15(21)20-17(23)19-10-14-2-1-9-24-14/h1-9H,10-11H2,(H2,19,20,21,23)/b8-5+
InChIKeyOHPVVAKHZLVFCQ-VMPITWQZSA-N
MW407.22 g/mol
LogP2.62
Rot. Bonds6

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 7971766) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID7971766
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)cc1)NC(=O)NCc1ccco1
InChIInChI=1S/C17H15BrN2O5/c18-13-6-3-12(4-7-13)5-8-16(22)25-11-15(21)20-17(23)19-10-14-2-1-9-24-14/h1-9H,10-11H2,(H2,19,20,21,23)/b8-5+
InChIKeyOHPVVAKHZLVFCQ-VMPITWQZSA-N
XLogP2.62
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880756
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556117
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486452
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 2552575
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882158
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940466
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2380128
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5146395
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504373
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
2-(2,4-dibromophenoxy)-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2632700
2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(furan-2-ylmethyl)acetamide
CID 7702022

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 7971766) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Br)cc1)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is OHPVVAKHZLVFCQ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15BrN2O5/c18-13-6-3-12(4-7-13)5-8-16(22)25-11-15(21)20-17(23)19-10-14-2-1-9-24-14/h1-9H,10-11H2,(H2,19,20,21,23)/b8-5+.
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 407.22 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7971766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).