(E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one

C24H24FNO4 — CID 175461346

IUPAC(E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)c1ccc(OCC(O)CNCCc2ccc(F)cc2)cc1
InChIInChI=1S/C24H24FNO4/c25-20-7-3-18(4-8-20)13-14-26-16-21(27)17-30-23-9-5-19(6-10-23)24(28)12-11-22-2-1-15-29-22/h1-12,15,21,26-27H,13-14,16-17H2/b12-11+
InChIKeyYBEAWBPLFZRJTK-VAWYXSNFSA-N
MW409.46 g/mol
LogP3.89
Rot. Bonds11

About (E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 175461346) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is (E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID175461346
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Name(E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)c1ccc(OCC(O)CNCCc2ccc(F)cc2)cc1
InChIInChI=1S/C24H24FNO4/c25-20-7-3-18(4-8-20)13-14-26-16-21(27)17-30-23-9-5-19(6-10-23)24(28)12-11-22-2-1-15-29-22/h1-12,15,21,26-27H,13-14,16-17H2/b12-11+
InChIKeyYBEAWBPLFZRJTK-VAWYXSNFSA-N
XLogP3.89
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one (CID 175461346) is (E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)c1ccc(OCC(O)CNCCc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is YBEAWBPLFZRJTK-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H24FNO4/c25-20-7-3-18(4-8-20)13-14-26-16-21(27)17-30-23-9-5-19(6-10-23)24(28)12-11-22-2-1-15-29-22/h1-12,15,21,26-27H,13-14,16-17H2/b12-11+.
What are the key properties of (E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 409.46 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-[2-(4-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 175461346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).