ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate

C25H30FNO5 — CID 10646903

IUPACethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate
SMILESCCOC(=O)COc1cc(/C(C)=C/C(=O)N(CC)CC)ccc1OCc1ccccc1F
InChIInChI=1S/C25H30FNO5/c1-5-27(6-2)24(28)14-18(4)19-12-13-22(23(15-19)32-17-25(29)30-7-3)31-16-20-10-8-9-11-21(20)26/h8-15H,5-7,16-17H2,1-4H3/b18-14+
InChIKeySRKJXLAMTVJSQL-NBVRZTHBSA-N
MW443.52 g/mol
LogP4.62
Rot. Bonds11

About ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate

ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate (PubChem CID 10646903) has the molecular formula C25H30FNO5 and a molecular weight of 443.52 g/mol. Its IUPAC name is ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate
PubChem CID10646903
Molecular FormulaC25H30FNO5
Molecular Weight443.52 g/mol
Exact Mass443.21
IUPAC Nameethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate
SMILESCCOC(=O)COc1cc(/C(C)=C/C(=O)N(CC)CC)ccc1OCc1ccccc1F
InChIInChI=1S/C25H30FNO5/c1-5-27(6-2)24(28)14-18(4)19-12-13-22(23(15-19)32-17-25(29)30-7-3)31-16-20-10-8-9-11-21(20)26/h8-15H,5-7,16-17H2,1-4H3/b18-14+
InChIKeySRKJXLAMTVJSQL-NBVRZTHBSA-N
XLogP4.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate (CID 10646903) is ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate is CCOC(=O)COc1cc(/C(C)=C/C(=O)N(CC)CC)ccc1OCc1ccccc1F.
What is the InChIKey of ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate?
The InChIKey is SRKJXLAMTVJSQL-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H30FNO5/c1-5-27(6-2)24(28)14-18(4)19-12-13-22(23(15-19)32-17-25(29)30-7-3)31-16-20-10-8-9-11-21(20)26/h8-15H,5-7,16-17H2,1-4H3/b18-14+.
What are the key properties of ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate?
ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate has a molecular weight of 443.52 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate is sourced from PubChem (CID 10646903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).