(E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid

C15H18FNO4 — CID 104781436

IUPAC(E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid
SMILESCCOCCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H18FNO4/c1-2-21-9-3-4-14(18)17-12-6-7-13(16)11(10-12)5-8-15(19)20/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)/b8-5+
InChIKeyZYOKJBNHAKAFGC-VMPITWQZSA-N
MW295.31 g/mol
LogP2.68
Rot. Bonds8

About (E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid

(E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid (PubChem CID 104781436) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is (E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid
PubChem CID104781436
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name(E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid
SMILESCCOCCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H18FNO4/c1-2-21-9-3-4-14(18)17-12-6-7-13(16)11(10-12)5-8-15(19)20/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)/b8-5+
InChIKeyZYOKJBNHAKAFGC-VMPITWQZSA-N
XLogP2.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid (CID 104781436) is (E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid is CCOCCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is ZYOKJBNHAKAFGC-VMPITWQZSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-2-21-9-3-4-14(18)17-12-6-7-13(16)11(10-12)5-8-15(19)20/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)/b8-5+.
What are the key properties of (E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 295.31 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-ethoxybutanoylamino)-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 104781436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).