ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate

C26H26FNO2 — CID 135004482

IUPACethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate
SMILESCCOC(=O)C(/C=C/c1cccc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26FNO2/c1-2-30-26(29)25(17-16-21-14-9-15-24(27)18-21)28(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23/h3-18,25H,2,19-20H2,1H3/b17-16+
InChIKeyUPOGDXOTXSVSFT-WUKNDPDISA-N
MW403.50 g/mol
LogP5.47
Rot. Bonds9

About ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate

ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate (PubChem CID 135004482) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate
PubChem CID135004482
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Nameethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate
SMILESCCOC(=O)C(/C=C/c1cccc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26FNO2/c1-2-30-26(29)25(17-16-21-14-9-15-24(27)18-21)28(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23/h3-18,25H,2,19-20H2,1H3/b17-16+
InChIKeyUPOGDXOTXSVSFT-WUKNDPDISA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate?
The IUPAC name of ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate (CID 135004482) is ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate.
What is the SMILES notation for ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate?
The canonical SMILES for ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate is CCOC(=O)C(/C=C/c1cccc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate?
The InChIKey is UPOGDXOTXSVSFT-WUKNDPDISA-N. The full InChI is InChI=1S/C26H26FNO2/c1-2-30-26(29)25(17-16-21-14-9-15-24(27)18-21)28(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23/h3-18,25H,2,19-20H2,1H3/b17-16+.
What are the key properties of ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate?
ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate has a molecular weight of 403.50 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate is sourced from PubChem (CID 135004482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).