(E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid

C14H16FNO4 — CID 104781374

IUPAC(E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid
SMILESCOCCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H16FNO4/c1-20-8-2-3-13(17)16-11-5-6-12(15)10(9-11)4-7-14(18)19/h4-7,9H,2-3,8H2,1H3,(H,16,17)(H,18,19)/b7-4+
InChIKeyVYXRLADZIDTWTL-QPJJXVBHSA-N
MW281.28 g/mol
LogP2.29
Rot. Bonds7

About (E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid (PubChem CID 104781374) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid
PubChem CID104781374
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid
SMILESCOCCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H16FNO4/c1-20-8-2-3-13(17)16-11-5-6-12(15)10(9-11)4-7-14(18)19/h4-7,9H,2-3,8H2,1H3,(H,16,17)(H,18,19)/b7-4+
InChIKeyVYXRLADZIDTWTL-QPJJXVBHSA-N
XLogP2.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.29
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-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid (CID 104781374) is (E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid is COCCCC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is VYXRLADZIDTWTL-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-20-8-2-3-13(17)16-11-5-6-12(15)10(9-11)4-7-14(18)19/h4-7,9H,2-3,8H2,1H3,(H,16,17)(H,18,19)/b7-4+.
What are the key properties of (E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 281.28 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(4-methoxybutanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104781374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).