3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid

C12H12FNO4 — CID 77069445

IUPAC3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
SMILESCOCC(=O)Nc1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C12H12FNO4/c1-18-7-11(15)14-9-4-2-8(10(13)6-9)3-5-12(16)17/h2-6H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyYTZJFCRNSNYABG-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.51
Rot. Bonds5

About 3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid

3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid (PubChem CID 77069445) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
PubChem CID77069445
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
SMILESCOCC(=O)Nc1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C12H12FNO4/c1-18-7-11(15)14-9-4-2-8(10(13)6-9)3-5-12(16)17/h2-6H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyYTZJFCRNSNYABG-UHFFFAOYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069411
3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 77069539
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469
3-[4-(tert-butylcarbamoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 77069562
N-(4-chloro-3-fluorophenyl)-2-methoxyacetamide
CID 60776246
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
N-(3-bromo-4-fluorophenyl)-2-methoxyacetamide
CID 115661537
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 77069448
3-[2-fluoro-4-(piperidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156921
(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 104781384

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid (CID 77069445) is 3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid is COCC(=O)Nc1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is YTZJFCRNSNYABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-18-7-11(15)14-9-4-2-8(10(13)6-9)3-5-12(16)17/h2-6H,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid?
3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 253.23 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77069445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).