(3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate

C25H22FNO3 — CID 91699950

IUPAC(3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1)Oc1cccc(F)c1
InChIInChI=1S/C25H22FNO3/c26-22-12-7-13-23(18-22)30-25(29)15-14-24(28)27(19-21-10-5-2-6-11-21)17-16-20-8-3-1-4-9-20/h1-15,18H,16-17,19H2/b15-14+
InChIKeyNELJQPRPADOPOH-CCEZHUSRSA-N
MW403.45 g/mol
LogP4.56
Rot. Bonds8

About (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate

(3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (PubChem CID 91699950) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
PubChem CID91699950
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name(3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1)Oc1cccc(F)c1
InChIInChI=1S/C25H22FNO3/c26-22-12-7-13-23(18-22)30-25(29)15-14-24(28)27(19-21-10-5-2-6-11-21)17-16-20-8-3-1-4-9-20/h1-15,18H,16-17,19H2/b15-14+
InChIKeyNELJQPRPADOPOH-CCEZHUSRSA-N
XLogP4.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate 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 (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The IUPAC name of (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (CID 91699950) is (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is O=C(/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1)Oc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The InChIKey is NELJQPRPADOPOH-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H22FNO3/c26-22-12-7-13-23(18-22)30-25(29)15-14-24(28)27(19-21-10-5-2-6-11-21)17-16-20-8-3-1-4-9-20/h1-15,18H,16-17,19H2/b15-14+.
What are the key properties of (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
(3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate has a molecular weight of 403.45 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 91699950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).