[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C15H18BrNO4 — CID 2365597

IUPAC[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)o1)NC1CCCCC1
InChIInChI=1S/C15H18BrNO4/c16-13-8-6-12(21-13)7-9-15(19)20-10-14(18)17-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,18)/b9-7+
InChIKeyRANOUQQXKIEOMP-VQHVLOKHSA-N
MW356.22 g/mol
LogP3.05
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 2365597) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID2365597
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)o1)NC1CCCCC1
InChIInChI=1S/C15H18BrNO4/c16-13-8-6-12(21-13)7-9-15(19)20-10-14(18)17-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,18)/b9-7+
InChIKeyRANOUQQXKIEOMP-VQHVLOKHSA-N
XLogP3.05
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 2365597) is [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Br)o1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is RANOUQQXKIEOMP-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H18BrNO4/c16-13-8-6-12(21-13)7-9-15(19)20-10-14(18)17-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,18)/b9-7+.
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 356.22 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2365597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).