methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate

C21H24FNO2 — CID 122529882

IUPACmethyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate
SMILESCOC(=O)CCCN(C/C=C/c1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C21H24FNO2/c1-25-21(24)10-6-16-23(17-19-11-13-20(22)14-12-19)15-5-9-18-7-3-2-4-8-18/h2-5,7-9,11-14H,6,10,15-17H2,1H3/b9-5+
InChIKeyYFEDZZHJTUIFLI-WEVVVXLNSA-N
MW341.43 g/mol
LogP4.29
Rot. Bonds9

About methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate

methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate (PubChem CID 122529882) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate
PubChem CID122529882
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Namemethyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate
SMILESCOC(=O)CCCN(C/C=C/c1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C21H24FNO2/c1-25-21(24)10-6-16-23(17-19-11-13-20(22)14-12-19)15-5-9-18-7-3-2-4-8-18/h2-5,7-9,11-14H,6,10,15-17H2,1H3/b9-5+
InChIKeyYFEDZZHJTUIFLI-WEVVVXLNSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate (CID 122529882) is methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate is COC(=O)CCCN(C/C=C/c1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate?
The InChIKey is YFEDZZHJTUIFLI-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-25-21(24)10-6-16-23(17-19-11-13-20(22)14-12-19)15-5-9-18-7-3-2-4-8-18/h2-5,7-9,11-14H,6,10,15-17H2,1H3/b9-5+.
What are the key properties of methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate?
methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate has a molecular weight of 341.43 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)methyl-[(E)-3-phenylprop-2-enyl]amino]butanoate is sourced from PubChem (CID 122529882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).