[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C16H14FNO4 — CID 6007731

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1ccco1
InChIInChI=1S/C16H14FNO4/c17-13-6-3-12(4-7-13)5-8-16(20)22-11-15(19)18-10-14-2-1-9-21-14/h1-9H,10-11H2,(H,18,19)/b8-5+
InChIKeyPQKZJMTUHPSTOQ-VMPITWQZSA-N
MW303.29 g/mol
LogP2.29
Rot. Bonds6

About [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 6007731) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID6007731
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1ccco1
InChIInChI=1S/C16H14FNO4/c17-13-6-3-12(4-7-13)5-8-16(20)22-11-15(19)18-10-14-2-1-9-21-14/h1-9H,10-11H2,(H,18,19)/b8-5+
InChIKeyPQKZJMTUHPSTOQ-VMPITWQZSA-N
XLogP2.29
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.29
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-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 6007731) is [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is PQKZJMTUHPSTOQ-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14FNO4/c17-13-6-3-12(4-7-13)5-8-16(20)22-11-15(19)18-10-14-2-1-9-21-14/h1-9H,10-11H2,(H,18,19)/b8-5+.
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 303.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6007731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).