3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid

C13H14FNO3 — CID 74580678

IUPAC3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C13H14FNO3/c14-11-9-10(2-4-13(16)17)1-3-12(11)15-5-7-18-8-6-15/h1-4,9H,5-8H2,(H,16,17)
InChIKeyVVPGQORNEOJJAG-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.76
Rot. Bonds3

About 3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid

3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid (PubChem CID 74580678) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid
PubChem CID74580678
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C13H14FNO3/c14-11-9-10(2-4-13(16)17)1-3-12(11)15-5-7-18-8-6-15/h1-4,9H,5-8H2,(H,16,17)
InChIKeyVVPGQORNEOJJAG-UHFFFAOYSA-N
XLogP1.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid (CID 74580678) is 3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid?
The InChIKey is VVPGQORNEOJJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-11-9-10(2-4-13(16)17)1-3-12(11)15-5-7-18-8-6-15/h1-4,9H,5-8H2,(H,16,17).
What are the key properties of 3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid?
3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 74580678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).